Canonical Smiles : CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
Inchi Key : IAKHMKGGTNLKSZ-INIZCTEOSA-N
IUPAC : N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Pubchem ID : 6167
Smiles : CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 399.17
Volume : 406.045
Density : 0.983
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 : -3.013
logP: 1.177
logD7.4 : 1.58
ABSORPTION
Caco-2 Permeability : -4.68
MDCK Permeability : 0.0000186533
Pgp-inhibitor : 0.845
Pgp-substrate : 0.77
HIA : 0.004
F20% : 0.004
F30% : 0.026
DISTRIBUTION
PPB : 0.619986
VD : 0.679
BBB Penetration : 0.744
Fu : 0.195338
METABOLISM
CYP 1A2 inhibitor : 0.063
CYP 1A2 substrate : 0.958
CYP 2C19 inhibitor : 0.182
CYP 2C19 substrate : 0.882
CYP 2C9 inhibitor : 0.04
CYP 2C9 substrate : 0.567
CYP 2D6 inhibitor : 0.08
CYP 2D6 substrate : 0.508
CYP 3A4 inhibitor : 0.314
CYP 3A4 substrate : 0.909
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MEDICINAL CHEMISTRY
QED : 0.833
SAscore : 2.924
Fsp : 0.364
MCE-18 : 64
NPscore : 0.755
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.049
H-HT : 0.532
DILI : 0.227
AMES Toxicity : 0.18
Rat Oral Acute Toxicity : 0.048
FDAMDD : 0.514
Skin Sensitization : 0.05
Carcinogencity : 0.038
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.035
Bioconcentration Factor : 1.244
IGC50 : 2.891
LC50FM : 5.028
LC50DM : 6.645
NR-AR : 0.331
NR-AR-LBD: 0.055
NR-AhR : 0.691
NR-Aromatase : 0.581
NR-ER : 0.344
NR-ER-LBD : 0.136
NR-PPAR-gamma : 0.291
SR-ARE : 0.724
SR-ATAD5 : 0.914
SR-HSE : 0.131
SR-MMP : 0.464
SR-p53 : 0.892
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.958
t1/2 : 0.31
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