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CN1[C@H]2CC[C@@H]1CC(=C1c3ccccc3CSc3ccccc31)C2
CN1[C@H]2CC[C@@H]1CC(=C1c3ccccc3CSc3ccccc31)C2
Optimized 10
CN1[C@H]2CC[C@@H]1CC(=c1ccc(=C3c4ccccc4CSc4ccccc43)cc1)C2
C28H27NS
MolWeight409.19
TPSA3.24
logP5.17
QED0.52
SAscore4.43
Similarity0.76
CN1[C@H]2CC[C@@H]1CC(=C1NCc3ccccc3SCc3ccccc31)C2
C23H26N2S
MolWeight362.18
TPSA15.27
logP4.68
QED0.71
SAscore4.72
Similarity0.74
CN1[C@H]2CC[C@@H]1CC(=C1SCc3ccccc3SCc3ccccc31)C2
C23H25NS2
MolWeight379.14
TPSA3.24
logP5.85
QED0.54
SAscore4.77
Similarity0.74
CN1[C@H]2CC[C@@H]1CC(=C1c3ccccc3CSc3ccccc31)C2=O
C22H21NOS
MolWeight347.13
TPSA20.31
logP4.24
QED0.65
SAscore4.16
Similarity0.71
CN1[C@H]2CC[C@@H]1CC(=C1c3ccccc3CSc3ccc(CS(C)(=O)=O)cc31)C2
C24H27NO2S2
MolWeight425.15
TPSA37.38
logP5.14
QED0.69
SAscore4.26
Similarity0.69
[CH]1CC[C@@H]2CC(=C3c4ccccc4CSc4ccccc43)CN12
C21H20NS
MolWeight318.13
TPSA3.24
logP5.01
QED0.66
SAscore3.61
Similarity0.69
CN1[C@H]2CC[C@@H]1CC(=C1C(=O)CSc3ccccc31)C2
C17H19NOS
MolWeight285.12
TPSA20.31
logP2.88
QED0.68
SAscore4.28
Similarity0.68
CN1[C@H]2CC[C@@H]1CC(=C1c3ccccc3C=Cc3ccccc31)C2
C23H23N
MolWeight313.18
TPSA3.24
logP4.83
QED0.55
SAscore3.97
Similarity0.67
CN1[C@H]2CC[C@@H]1CC(=C1c3ccccc3CSc3ccc(CS(=O)(=O)C4CC4)cc31)C2
C26H29NO2S2
MolWeight451.16
TPSA37.38
logP5.63
QED0.62
SAscore4.39
Similarity0.65
CN1[C@H]2CC[C@@H]1CC(=C1c3ccccc3CSc3ccccc3CS(=O)(=O)CC1O)C2
C25H29NO3S2
MolWeight455.16
TPSA57.61
logP4.38
QED0.64
SAscore5.21
Similarity0.65
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)333.5
???
Molecular Refractivity (MR)102.274
???
Volume306
???
Density1.09
???
pKa7.314
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot0
???
nRing5
???
MaxRing15
???
nHet2
???
fChar0
???
nRig27
???
Flexibility0.0
???
Stereo Centers2
???
TPSA3.24
???
logS-4.803
???
logP5.351
???
Medicinal Chemistry
QED0.639
???
SAscore3.998
???
SCscore3.589
???
Fsp30.364
???
NPscore-0.107
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.262
???
MDCK Permeability-1.3e-05
???
Pgp-inhibitor+++
???
Pgp-substrate--
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB92.734%
???
VD8.106
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL1.666
???
T1/20.497
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.461
???
IGC501.58
???
LC50FM7.286
???
LC50DM9.256
???
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 Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???