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O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
Optimized 10
O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCCCC2)s1)c1cnc(N2CCC(O)CC2)cn1
C22H25ClN6O2S2
MolWeight504.12
TPSA94.48
logP4.19
QED0.53
SAscore3.04
Similarity0.52
O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCC(Cl)CC2)s1)c1cnc(N2CC3CCC2C3=O)o1
C22H21Cl2N5O3S2
MolWeight537.05
TPSA91.57
logP4.77
QED0.45
SAscore5.03
Similarity0.46
O=C(Nc1nc(C2CCCCC2)cs1)c1cnc(C2CC2)c(Cl)c1
C18H20ClN3OS
MolWeight361.1
TPSA54.88
logP4.75
QED0.8
SAscore2.56
Similarity0.38
O=C(NC1=NC(C2CCCC2)=CS1=O)c1cnc(N2CC2)c(Cl)c1
C16H17ClN4O2S
MolWeight364.08
TPSA74.43
logP1.57
QED0.84
SAscore3.68
Similarity0.37
O=C(Nc1nc(N2CCCCC2)cs1)c1cnc(C(=O)O)c(Cl)c1
C15H15ClN4O3S
MolWeight366.06
TPSA95.42
logP2.9
QED0.86
SAscore2.5
Similarity0.37
O=C(CN1CCN(C2CCCCC2)CC1)NC=NC(=C1SC2CC12)c1cc(Cl)cs1
C22H29ClN4OS2
MolWeight464.15
TPSA47.94
logP4.04
QED0.5
SAscore4.36
Similarity0.35
O=C(Nc1nc(C2CCCCC2)cs1)c1cnc(N2CCC(O)C2)nc1
C18H23N5O2S
MolWeight373.16
TPSA91.24
logP2.52
QED0.86
SAscore2.99
Similarity0.34
O=C(Nc1nccc(N2CCC(Cl)CC2)n1)c1cnc(N2CCCCC2=O)c(O)c1
C20H23ClN6O3
MolWeight430.15
TPSA111.55
logP2.56
QED0.72
SAscore2.88
Similarity0.34
O=C(Nc1nc(-c2cc(Cl)cs2)c2n1CCCC2)c1cnc(N2CCNCC2)cn1
C20H22ClN7OS
MolWeight443.13
TPSA87.97
logP2.96
QED0.64
SAscore3.21
Similarity0.33
CCn1cc(-c2cc(Cl)cs2)nc1NC(=O)c1cnc(N2CCCCC2)nc1
C19H21ClN6OS
MolWeight416.12
TPSA75.94
logP3.91
QED0.67
SAscore2.89
Similarity0.33
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)649.67
???
Molecular Refractivity (MR)170.869
???
Volume542
???
Density1.199
???
pKa5.61
???
Check Acidacid
???
nHA9
???
nHD2
???
nRot7
???
nRing6
???
MaxRing6
???
nHet13
???
fChar0
???
nRig36
???
Flexibility0.194
???
Stereo Centers0
???
TPSA101.9
???
logS-4.094
???
logP6.581
???
Medicinal Chemistry
QED0.296
???
SAscore3.129
???
SCscore4.993
???
Fsp30.517
???
NPscore-1.551
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.686
???
MDCK Permeability-2.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.457
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor-
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.937
???
T1/20.839
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.639
???
IGC502.224
???
LC50FM5.831
???
LC50DM5.249
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???