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C(=C/C[F:1])\CC1CCC(C2CCC(C3CCC([SH:1])C3)C2)C1.C1CCC(C2CCC([F:1])C2)C1.c1ccc(C[SH:1])cc1
C(=C/C[F:1])\CC1CCC(C2CCC(C3CCC([SH:1])C3)C2)C1.C1CCC(C2CCC([F:1])C2)C1.c1ccc(C[SH:1])cc1
Optimized 10
FC1CCCC(CCCc2ccccc2)C1NCC1CC[C@@H](C2CCC(OCC3=CC3)CC2)C1
C31H46FNO
MolWeight467.71
TPSA21.26
logP7.43
QED0.34
SAscore4.23
Similarity0.38
OC1CCCC1CCC1CCC(C2CCC(CC3CCC(c4ccc(C5CCCC5)cc4F)C3)C2)C1
C34H51FO
MolWeight494.78
TPSA20.23
logP9.53
QED0.38
SAscore4.39
Similarity0.38
FCCCCCCC1CCCC(CF)C1C[C@H]1CCC[C@H](C2CCCC2)C[C@@H]1Cc1ccccc1
C33H52F2
MolWeight486.78
TPSA0.0
logP10.15
QED0.2
SAscore4.29
Similarity0.36
OC(/C=C\C[C@H]1CCC(C[C@H](O)C2CCCC2)C1)OC1C(C2CCC(CC3CCC3)C2)CCC[C@H]1F
C32H53FO3
MolWeight504.77
TPSA49.69
logP7.74
QED0.22
SAscore5.05
Similarity0.35
NC1CCC(C2CCC(CC3CCCCC3)CC2)CC1Cc1ccc(C2CCC(c3scnc3CF)C2=O)cc1
C35H49FN2OS
MolWeight564.86
TPSA55.98
logP8.91
QED0.35
SAscore4.53
Similarity0.35
CC1(C)CCC(C2CCC(C3CCCCC3F)C(NN(Cc3ccccc3)C(=O)[C@@H]3C=CCC3)C2)CC1
C33H49FN2O
MolWeight508.77
TPSA32.34
logP8.02
QED0.3
SAscore4.67
Similarity0.34
FC1CCC(C2CC2)C(C2CCC(CC3CCCCC3)CC2)C1F
C22H36F2
MolWeight338.53
TPSA0.0
logP6.88
QED0.52
SAscore3.93
Similarity0.33
C=CCc1ccc(C2CCC(C3CCC(C4CCCC4)CN3C(=O)[C@@H]3CCC[C@H]3C)CC2)cc1F
C32H46FNO
MolWeight479.72
TPSA20.31
logP8.06
QED0.38
SAscore3.93
Similarity0.32
FC1CCCC(C2CCCC2)C1N=CC1CCCN1CC1CC1N=C[CH]CCNCC1CC(C2CC2)C1
C32H52FN4
MolWeight511.79
TPSA39.99
logP6.3
QED0.23
SAscore5.31
Similarity0.32
O=C(NC1CCC(C2CC2)CC1)c1ccc(C2C(CN3CCC(CC4CCCC4)CC3)CCC2(F)F)cn1
C32H47F2N3O
MolWeight527.74
TPSA45.23
logP7.2
QED0.39
SAscore3.81
Similarity0.31
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)590.97
???
Molecular Refractivity (MR)174.836
???
Volume370
???
Density1.597
???
pKa7.084
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot7
???
nRing6
???
MaxRing6
???
nHet4
???
fChar0
???
nRig32
???
Flexibility0.219
???
Stereo Centers8
???
TPSA0.0
???
logS-7.609
???
logP11.264
???
Medicinal Chemistry
QED0.229
???
SAscore4.868
???
SCscore4.009
???
Fsp30.778
???
NPscore0.417
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.047
???
MDCK Permeability1.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB85.632%
???
VD0.355
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL2.225
???
T1/20.994
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.489
???
IGC502.213
???
LC50FM6.429
???
LC50DM6.036
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor--
???