Canonical Smiles : COC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC=O
Inchi Key : HDSXDWASQCHADG-HNNXBMFYSA-N
IUPAC : N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]formamide
Pubchem ID : 23890
Smiles : COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC=O)CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 385.15
Volume : 388.749
Density : 0.991
nHA : 7
nHD : 1
nRot : 6
nRing : 3
Max Ring : 16
nHet: 7
fChar : 0
nRig : 20
Flexibility : 0.3
Stereo Centers : 1
TPSA : 83.09
logS : -3.35
logP: 1.31
logD7.4 : 1.72
ABSORPTION
Caco-2 Permeability : -4.674
MDCK Permeability : 0.0000181852
Pgp-inhibitor : 0.012
Pgp-substrate : 0.786
HIA : 0.005
F20% : 0.003
F30% : 0.016
DISTRIBUTION
PPB : 0.694876
VD : 1.236
BBB Penetration : 0.949
Fu : 0.158103
METABOLISM
CYP 1A2 inhibitor : 0.118
CYP 1A2 substrate : 0.95
CYP 2C19 inhibitor : 0.577
CYP 2C19 substrate : 0.887
CYP 2C9 inhibitor : 0.143
CYP 2C9 substrate : 0.83
CYP 2D6 inhibitor : 0.14
CYP 2D6 substrate : 0.864
CYP 3A4 inhibitor : 0.554
CYP 3A4 substrate : 0.867
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MEDICINAL CHEMISTRY
QED : 0.77
SAscore : 3.124
Fsp : 0.333
MCE-18 : 61.071
NPscore : 1.045
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.064
H-HT : 0.197
DILI : 0.181
AMES Toxicity : 0.3
Rat Oral Acute Toxicity : 0.045
FDAMDD : 0.678
Skin Sensitization : 0.059
Carcinogencity : 0.029
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.212
Bioconcentration Factor : 1.02
IGC50 : 3.011
LC50FM : 5.083
LC50DM : 6.711
NR-AR : 0.129
NR-AR-LBD: 0.056
NR-AhR : 0.778
NR-Aromatase : 0.673
NR-ER : 0.284
NR-ER-LBD : 0.363
NR-PPAR-gamma : 0.58
SR-ARE : 0.727
SR-ATAD5 : 0.916
SR-HSE : 0.124
SR-MMP : 0.662
SR-p53 : 0.919
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.979
t1/2 : 0.229
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