Canonical Smiles : C=CC(CO)C1CCN2C=CC3=C4C=CC=CC4=NC3=C2C1
Inchi Key : HSOFUAXGWCETKK-KZUDCZAMSA-N
IUPAC : 2-[(2S)-1,2,3,4-tetrahydroindolo[2,3-a]quinolizin-2-yl]but-3-en-1-ol
Pubchem ID : 371184
Smiles : C=CC(CO)C1CCN2C=CC3=C4C=CC=CC4=NC3=C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 292.16
Volume : 315.283
Density : 0.927
nHA : 3
nHD : 1
nRot : 3
nRing : 4
Max Ring : 17
nHet: 3
fChar : 0
nRig : 21
Flexibility : 0.143
Stereo Centers : 2
TPSA : 38.05
logS : -4.715
logP: 3.258
logD7.4 : 3.154
ABSORPTION
Caco-2 Permeability : -4.613
MDCK Permeability : 0.0000213947
Pgp-inhibitor : 0.993
Pgp-substrate : 0.003
HIA : 0.006
F20% : 0.486
F30% : 0.008
DISTRIBUTION
PPB : 0.939146
VD : 0.913
BBB Penetration : 0.815
Fu : 0.0408257
METABOLISM
CYP 1A2 inhibitor : 0.925
CYP 1A2 substrate : 0.86
CYP 2C19 inhibitor : 0.526
CYP 2C19 substrate : 0.214
CYP 2C9 inhibitor : 0.556
CYP 2C9 substrate : 0.463
CYP 2D6 inhibitor : 0.213
CYP 2D6 substrate : 0.918
CYP 3A4 inhibitor : 0.912
CYP 3A4 substrate : 0.458
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MEDICINAL CHEMISTRY
QED : 0.75
SAscore : 3.82
Fsp : 0.316
MCE-18 : 66.4
NPscore : 0.606
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.084
H-HT : 0.507
DILI : 0.127
AMES Toxicity : 0.767
Rat Oral Acute Toxicity : 0.197
FDAMDD : 0.785
Skin Sensitization : 0.045
Carcinogencity : 0.81
Eye Corrosion : 0.003
Eye Irritation : 0.073
Respiratory Toxicity : 0.461
Bioconcentration Factor : 1.621
IGC50 : 4.032
LC50FM : 4.78
LC50DM : 5.424
NR-AR : 0.165
NR-AR-LBD: 0.048
NR-AhR : 0.546
NR-Aromatase : 0.651
NR-ER : 0.172
NR-ER-LBD : 0.044
NR-PPAR-gamma : 0.051
SR-ARE : 0.425
SR-ATAD5 : 0.091
SR-HSE : 0.841
SR-MMP : 0.372
SR-p53 : 0.803
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 4.344
t1/2 : 0.142
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