BackBack |Pangu Molecule Optimizer
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
FC1CCC(C2CCC(F)C(N=CC3CCC(C4CCCC4)CC3Cc3ccccc3)C2)C1
C30H43F2N
MolWeight455.68
TPSA12.36
logP8.17
QED0.38
SAscore4.7
Similarity0.55
FC1CCC(C2CCC(C3CCCC3)CC2)CCC(F)(F)C1NCc1ccccc1
C26H38F3N
MolWeight421.59
TPSA12.03
logP7.3
QED0.53
SAscore3.7
Similarity0.46
Cc1ccccc1C1CCC2(CCC2)C1CC1CCC(C2CCCC(COC3CC(F)C3)CC2)C1
C33H49FO
MolWeight480.75
TPSA9.23
logP9.18
QED0.35
SAscore4.85
Similarity0.39
CCCc1ccccc1OC(CCC1CCCCC(O)C1)N1CCC(C2CCC(C3CCCC3)CC2)C1
C34H55NO2
MolWeight509.82
TPSA32.7
logP8.38
QED0.32
SAscore3.91
Similarity0.38
FCC1CCC(C2CCC(F)CC2)C1c1ccc(C23CCC(C4CCC(C5CCC5)C4)(C2)C3)nc1
C32H45F2N
MolWeight481.72
TPSA12.89
logP8.72
QED0.4
SAscore5.46
Similarity0.36
FC(F)(F)CCCC1CCCC(C2CCCC(CNCc3ccccc3)CC2)CCC1
C27H42F3N
MolWeight437.63
TPSA12.03
logP8.29
QED0.4
SAscore3.11
Similarity0.36
CC1CCC(C2CCCC2)C1CNc1ccc(C2CCC(C3CCC(C4CCC4)CC3)C2=O)nc1
C32H48N2O
MolWeight476.75
TPSA41.99
logP8.02
QED0.43
SAscore4.33
Similarity0.35
OC1CCC(C2CCC(F)C2OC2CCCCC2C2CCCC2c2ccccc2)C1
C27H39FO2
MolWeight414.61
TPSA29.46
logP6.42
QED0.6
SAscore4.44
Similarity0.34
Cc1ccccc1-c1cccc(C2CCC(NC3CCC(CN4CCC(C5CCCC5)C4)C3)CC2)c1
C34H48N2
MolWeight484.77
TPSA15.27
logP7.96
QED0.43
SAscore3.49
Similarity0.33
FC1CCCC(C2CCCC2)C1SC1=C(NCc2ccccc2)CCCN(C2CC2)C1
C27H39FN2S
MolWeight442.69
TPSA15.27
logP6.68
QED0.51
SAscore4.01
Similarity0.33
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)590.97
???
Molecular Refractivity (MR)174.836
???
Volume360
???
Density1.642
???
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--
???