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CC1=C(/C=C\C2=CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)CC1
CC1=C(/C=C\C2=CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)CC1
Optimized 10
CC1=C(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(=O)NCCCC(C)C)C[C@@H](O)CC1
C31H51NO2
MolWeight469.39
TPSA49.33
logP7.22
QED0.31
SAscore4.47
Similarity0.8
CC1=C(/C=C\C2=CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCO)C[C@@H](O)C1
C23H36O2
MolWeight344.27
TPSA40.46
logP5.06
QED0.7
SAscore4.64
Similarity0.7
CC1=C(/C=C\C2=CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC2(C)CCCC2)C[C@@H](O)CCN1
C30H49NO
MolWeight439.38
TPSA32.26
logP7.05
QED0.43
SAscore4.79
Similarity0.59
CC1=C(/C=C\C2=CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCCN(C)CCCC(C)C)C[C@@H](O)C(=O)N1
C31H52N2O2
MolWeight484.4
TPSA52.57
logP6.46
QED0.31
SAscore4.68
Similarity0.59
CC1=C(/C=C\C2=CCC[C@]3(C)[CH]CC[C@@H]23)C[C@@H](O)CC1
C19H27O
MolWeight271.21
TPSA20.23
logP4.67
QED0.77
SAscore4.84
Similarity0.53
CC1=C(/C=C\C2=CCCN(S(=O)(=O)CCCCC(C)C)C[C@H]2C)C[C@@H](O)CC1
C23H39NO3S
MolWeight409.27
TPSA57.61
logP4.94
QED0.58
SAscore4.1
Similarity0.5
CC1=C(/C=C\C2=CCC[C@@](C)(CC[C@H](C)CCCC(C)C)C2=O)C[C@@H](O)C1
C25H40O2
MolWeight372.3
TPSA37.3
logP6.59
QED0.5
SAscore4.51
Similarity0.48
CC1=C(/C=C\C2=CCCN(C)[C@H]2CCCCC(C)C)C[C@@H](O)C1
C21H35NO
MolWeight317.27
TPSA23.47
logP4.68
QED0.68
SAscore4.14
Similarity0.45
CC1=C(/C=C\C2=CCC[C@@]3(C)C2CC[C@@H]3c2ccccc2)C[C@@H](O)C1
C24H30O
MolWeight334.23
TPSA20.23
logP5.06
QED0.73
SAscore4.3
Similarity0.44
CC1=C(/C=C\C2=CCCN([C@H](C)CC3CCCC(C)C3)C[C@H]2C)C[C@@H](O)CC1
C26H43NO
MolWeight385.33
TPSA23.47
logP6.4
QED0.6
SAscore4.64
Similarity0.44
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)384.65
???
Molecular Refractivity (MR)121.189
???
Volume412
???
Density0.934
???
pKa6.525
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot7
???
nRing3
???
MaxRing9
???
nHet1
???
fChar0
???
nRig17
???
Flexibility0.412
???
Stereo Centers5
???
TPSA20.23
???
logS-6.032
???
logP7.619
???
Medicinal Chemistry
QED0.478
???
SAscore4.503
???
SCscore3.761
???
Fsp30.778
???
NPscore2.212
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.381
???
MDCK Permeability-1.0e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB94.639%
???
VD3.723
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.992
???
T1/20.952
???
Toxicity
hERG Blockers--
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization+
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.111
???
IGC501.72
???
LC50FM7.474
???
LC50DM8.543
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???