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c1ccc(C2CC(C3CCCC3)CCCC2c2ccccc2-c2cccc(-c3ccc4ccccc4c3-c3ccc4c(ccc5[o+]c6cnccc6cc54)c3)c2)cc1
c1ccc(C2CC(C3CCCC3)CCCC2c2ccccc2-c2cccc(-c3ccc4ccccc4c3-c3ccc4c(ccc5[o+]c6cnccc6cc54)c3)c2)cc1
Optimized 10
O=S1(=O)Cc2cc(-c3ccc(C4CCCC4)c4ccccc34)ccc2-c2ccccc2C1c1cccc(-c2ccccc2)c1
C41H34O2S
MolWeight590.79
TPSA34.14
logP10.52
QED0.2
SAscore3.29
Similarity0.45
C=CC=CC1CCCC1CC1CC(c2cccc3ccc4cc(-c5ccc(-c6cncnn6)cc5)ccc4c4ccccc4ccc23)=CC2CCCCC21
C51H49N3
MolWeight703.97
TPSA38.67
logP13.55
QED0.15
SAscore5.14
Similarity0.43
NC1CC(c2c(-c3ccccc3-c3c(-c4ccc5c(c4)oc4ccccc45)ccc4ccccc34)ccc3ccccc23)CC1C(=O)O
C44H33NO3
MolWeight623.75
TPSA76.46
logP10.8
QED0.2
SAscore3.79
Similarity0.43
C(=C1C=c2ccccc2=CC1=[O+]c1ccccc1)c1ccc2cc(-c3cccc(C4Cc5ccccc5CCC4c4ccccc4)c3)ccc2c1
C50H39O+
MolWeight655.86
TPSA11.3
logP10.74
QED0.1
SAscore4.1
Similarity0.42
CC(=CC=CCc1ccccc1C1=CC=CC1)c1c2ccccc2c(-c2cccc(C3CCCCC3c3ccc4cnccn34)c2)c2ccccc12
C50H44N2
MolWeight672.92
TPSA17.3
logP13.29
QED0.12
SAscore4.29
Similarity0.41
CN=C1C=Cc2cnccc2C1=CC=CNC(O)=Nc1ccccc1-c1cccc(C2c3ccccc3CCCC2c2ccccc2)c1
C43H38N4O
MolWeight626.8
TPSA69.87
logP9.83
QED0.11
SAscore4.26
Similarity0.37
Nc1ccc2ccccc2cnccc1C1c2cnccc2-c2ccccc2[C@@H]1c1ccc(CCCC2CCCCC2)cc1
C41H41N3
MolWeight575.8
TPSA51.8
logP10.18
QED0.22
SAscore3.95
Similarity0.36
OC1=NC(c2cccc(-c3cccnc3)c2)Oc2ccccc2C2CCCC2Cc2ccccc2OCCC1
C34H34N2O3
MolWeight518.66
TPSA63.94
logP8.08
QED0.29
SAscore4.29
Similarity0.35
OC1CCCCC1c1ccccc1C1CCCCC(c2ccccc2-c2cccc(-n3ccc[o+]3)c2)O1
C33H36NO3+
MolWeight494.66
TPSA45.69
logP8.41
QED0.28
SAscore4.28
Similarity0.33
CCC(C)CN1CCCc2ccc(-c3ccccc3-c3cccc(CNC(=O)N4CCC(Cc5ccccc5-c5ccccc5)C4)c3)cc2CC1
C47H53N3O
MolWeight675.96
TPSA35.58
logP10.3
QED0.16
SAscore3.53
Similarity0.33
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)751.01
???
Molecular Refractivity (MR)243.082
???
Volume700
???
Density1.073
???
pKa6.712
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot6
???
nRing11
???
MaxRing18
???
nHet2
???
fChar1
???
nRig62
???
Flexibility0.097
???
Stereo Centers3
???
TPSA24.19
???
logS-7.228
???
logP15.817
???
Medicinal Chemistry
QED0.073
???
SAscore4.338
???
SCscore4.996
???
Fsp30.214
???
NPscore0.245
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.839
???
MDCK Permeability-3.1e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+
???
F20%+++
???
F30%+++
???
Distribution
PPB90.629%
???
VD0.638
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.966
???
T1/20.48
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity++
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.439
???
IGC502.367
???
LC50FM5.913
???
LC50DM4.78
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???