Canonical Smiles : CC(=CCCC(=CCC1=C(C(=CC2=C1NC3=CC=CC=C32)CO)O)C)C
Inchi Key : HCKCRAXKMZYHMD-LFIBNONCSA-N
IUPAC : 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(hydroxymethyl)-9H-carbazol-2-ol
Pubchem ID : 134816369
Smiles : CC(C)=CCCC(C)=CCc1c(O)c(CO)cc2c1[nH]c1ccccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 349.2
Volume : 388.18
Density : 0.9
nHA : 3
nHD : 3
nRot : 6
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 17
Flexibility : 0.353
Stereo Centers : 0
TPSA : 56.25
logS : -3.366
logP: 6.399
logD7.4 : 4.037
ABSORPTION
Caco-2 Permeability : -4.918
MDCK Permeability : 0.0000134763
Pgp-inhibitor : 0.994
Pgp-substrate : 0.002
HIA : 0.007
F20% : 0.977
F30% : 0.998
DISTRIBUTION
PPB : 0.921714
VD : 5.999
BBB Penetration : 0.31
Fu : 0.0543282
METABOLISM
CYP 1A2 inhibitor : 0.97
CYP 1A2 substrate : 0.21
CYP 2C19 inhibitor : 0.801
CYP 2C19 substrate : 0.11
CYP 2C9 inhibitor : 0.571
CYP 2C9 substrate : 0.669
CYP 2D6 inhibitor : 0.88
CYP 2D6 substrate : 0.751
CYP 3A4 inhibitor : 0.407
CYP 3A4 substrate : 0.147
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MEDICINAL CHEMISTRY
QED : 0.496
SAscore : 2.807
Fsp : 0.304
MCE-18 : 18
NPscore : 1.769
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.841
DILI : 0.243
AMES Toxicity : 0.264
Rat Oral Acute Toxicity : 0.109
FDAMDD : 0.85
Skin Sensitization : 0.939
Carcinogencity : 0.557
Eye Corrosion : 0.003
Eye Irritation : 0.121
Respiratory Toxicity : 0.96
Bioconcentration Factor : 1.297
IGC50 : 4.003
LC50FM : 5.304
LC50DM : 5.823
NR-AR : 0.011
NR-AR-LBD: 0.027
NR-AhR : 0.96
NR-Aromatase : 0.904
NR-ER : 0.405
NR-ER-LBD : 0.531
NR-PPAR-gamma : 0.921
SR-ARE : 0.859
SR-ATAD5 : 0.016
SR-HSE : 0.913
SR-MMP : 0.927
SR-p53 : 0.904
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 10.2
t1/2 : 0.503
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