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CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
Optimized 10
CC[N+](C)(C)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
C26H32N4+2
MolWeight400.26
TPSA55.92
logP3.46
QED0.22
SAscore2.92
Similarity0.86
CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2cccnc21
C26H32N4+2
MolWeight400.26
TPSA42.79
logP3.11
QED0.21
SAscore3.04
Similarity0.74
CC[N+](C)(C)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc2c1=O
C27H32N4O+2
MolWeight428.26
TPSA72.99
logP2.84
QED0.28
SAscore3.0
Similarity0.73
CC[N+](C)(CC)CCC[n+]1c(O)cc2ccc(N)cc2c1-c1ccccc1
C23H31N3O+2
MolWeight365.25
TPSA50.13
logP2.81
QED0.38
SAscore3.06
Similarity0.67
CC[N+](C)(CC)CCC[N+]1=C(c2ccccc2)c2cc(N)ccc2-c2ccc(N)cc2[C@H]1O
C28H36N4O+2
MolWeight444.29
TPSA75.28
logP2.96
QED0.29
SAscore3.72
Similarity0.63
CC[N+](C)(CC)CCC[N+]1=C(c2ccccc2)c2cc(N)ccc2-c2ccc(N)cc2N(N)C1=O
C28H36N6O+2
MolWeight472.29
TPSA101.38
logP2.0
QED0.16
SAscore3.38
Similarity0.6
CC[N+](C)(CC)CCCn1c2cc(=O)ccc-2c2ccc(N)cc2c1-c1ccccc1
C27H32N3O+
MolWeight414.25
TPSA48.02
logP3.44
QED0.26
SAscore2.93
Similarity0.6
CC[N+](C)(CC)CCc1c(-c2ccccc2)c2cc(N)ccc2c2cccnc12
C26H30N3+
MolWeight384.24
TPSA38.91
logP4.87
QED0.26
SAscore2.73
Similarity0.58
CC[N+](C)(CC)CCC[n+]1cc(-c2ccccc2)ccc1-c1ccc(N)cc1BN
C25H35BN4+2
MolWeight402.29
TPSA55.92
logP0.81
QED0.25
SAscore3.57
Similarity0.57
CC[N+](C)(C)CCC[N+]1=C(c2ccccc2)c2cc(N)ccc2-c2ccc(N)cc2-c2ccccc21
C32H36N4+2
MolWeight476.29
TPSA55.05
logP5.42
QED0.2
SAscore3.08
Similarity0.48
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)414.6
???
Molecular Refractivity (MR)132.66
???
Volume405
???
Density1.024
???
pKa6.0
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot7
???
nRing4
???
MaxRing14
???
nHet4
???
fChar2
???
nRig22
???
Flexibility0.318
???
Stereo Centers0
???
TPSA55.92
???
logS-5.26
???
logP4.988
???
Medicinal Chemistry
QED0.194
???
SAscore2.978
???
SCscore3.829
???
Fsp30.296
???
NPscore0.402
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.528
???
MDCK Permeability3.2e-05
???
Pgp-inhibitor-
???
Pgp-substrate+++
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB80.548%
???
VD2.576
???
BBB Penetration---
???
Fu5.470%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.694
???
T1/20.877
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.726
???
IGC502.55
???
LC50FM5.552
???
LC50DM7.362
???
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 Rule8 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???