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C1CCC([CH3:1])C1.FC1CC(I)C(C2CC2)C(C2CCC2)C1C1CCCC1.FC1CC(c2ccccc2CCCCCCC[CH3:1])CC(C2CC2)C1c1ccccc1.IC1CCC(CCC2CCCC2c2ccccc2)CC1c1ccccc1
C1CCC([CH3:1])C1.FC1CC(I)C(C2CC2)C(C2CCC2)C1C1CCCC1.FC1CC(c2ccccc2CCCCCCC[CH3:1])CC(C2CC2)C1c1ccccc1.IC1CCC(CCC2CCCC2c2ccccc2)CC1c1ccccc1
Optimized 10
CCCCCCCCC1CCCCC1C1CCCCC1C1CCCC1C1CCC[C@H]1Cc1ccccc1C1CCC[C@H]1C1CCc2ccccc2C1
C52H78
MolWeight703.2
TPSA0.0
logP15.11
QED0.17
SAscore4.92
Similarity0.39
OC(c1ccccc1CCc1ccccc1)(C(F)CCCCCOC(I)(CCC1CCCCC1c1ccccc1)c1ccccc1)C1CC1
C45H54FIO2
MolWeight772.83
TPSA29.46
logP12.03
QED0.06
SAscore4.43
Similarity0.36
CCN1CCC=C1Cc1ccccccccc1C1CC(C2CC2)CC(CCc2ccccc2C2CC2)CC(c2nc3ccccc3o2)C1c1ccccc1
C52H58N2O
MolWeight727.05
TPSA29.27
logP13.09
QED0.14
SAscore5.04
Similarity0.35
CC1CCCC1CCCCCCc1ccccc1-c1ccccc1C1CCCCC1CCCCCCCCc1ccccc1CCCc1ccccc1
C53H72
MolWeight709.16
TPSA0.0
logP15.71
QED0.07
SAscore3.94
Similarity0.35
C(CCCCCCc1ccccc1C1CCCCC1c1ncccc1C1CCC1)=NC1CCCCC1c1ccccc1CCCCCCC1CCCC1
C51H72N2
MolWeight713.15
TPSA25.25
logP14.76
QED0.09
SAscore4.45
Similarity0.34
C1=CC(CC2CC2)=C2Cc3ccccc3C3CCCC3CC2[C@H](C2CCCCC3(CCCCC3C3CCCC3CCc3ccccc3)C2)C1
C49H66
MolWeight655.07
TPSA0.0
logP13.61
QED0.28
SAscore5.47
Similarity0.34
CC1CCCC(F)C1C1CCCC1C1CCCCC1CCc1ccccc1OCCCCCCc1ccccc1OCCCCC(F)CC1CCN(C)C1C1CC1
C52H79F2NO2
MolWeight788.2
TPSA21.7
logP13.81
QED0.11
SAscore5.21
Similarity0.33
CCCc1ccccc1Cc1ccccc1Cc1ccccc1CCCCC1CC1C1C(F)CCC(c2ccccn2)C1C1CC1
C44H52FN
MolWeight613.91
TPSA12.89
logP11.12
QED0.13
SAscore4.44
Similarity0.32
IC(CCCC1CCN(C2CC(I)C(C3CCCCC3C3CCCCC3)C2C2CCC2)C1)c1cccc2ccccc12
C39H55I2N
MolWeight791.68
TPSA3.24
logP11.8
QED0.18
SAscore4.76
Similarity0.3
CCCCc1ccccc1COc1ccccc1C1CCCCC1CCCCCCCCCCc1ccccc1C(=O)OC1CC(O)C(O)C(C)C1O
C47H66O6
MolWeight727.04
TPSA96.22
logP10.28
QED0.08
SAscore4.5
Similarity0.3
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1339.54
???
Molecular Refractivity (MR)363.326
???
Volume688
???
Density1.947
???
pKa9.567
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot18
???
nRing13
???
MaxRing6
???
nHet4
???
fChar0
???
nRig67
???
Flexibility0.269
???
Stereo Centers14
???
TPSA0.0
???
logS-7.151
???
logP24.33
???
Medicinal Chemistry
QED0.053
???
SAscore6.279
???
SCscore5.0
???
Fsp30.692
???
NPscore0.462
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.472
???
MDCK Permeability-9.3e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA-
???
F20%---
???
F30%---
???
Distribution
PPB97.095%
???
VD0.607
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL4.067
???
T1/20.003
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.035
???
IGC502.733
???
LC50FM5.433
???
LC50DM2.721
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase--
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP+
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???