Canonical Smiles : CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)OC
Inchi Key : DPOVAJCRYIUTBD-HNNXBMFYSA-N
IUPAC : N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Pubchem ID : 23757
Smiles : COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 385.15
Volume : 388.749
Density : 0.991
nHA : 7
nHD : 2
nRot : 5
nRing : 3
Max Ring : 16
nHet: 7
fChar : 0
nRig : 20
Flexibility : 0.25
Stereo Centers : 1
TPSA : 94.09
logS : -3.824
logP: 0.829
logD7.4 : 1.365
ABSORPTION
Caco-2 Permeability : -4.768
MDCK Permeability : 0.0000093755
Pgp-inhibitor : 0.1
Pgp-substrate : 0.934
HIA : 0.01
F20% : 0.006
F30% : 0.011
DISTRIBUTION
PPB : 0.720916
VD : 0.728
BBB Penetration : 0.619
Fu : 0.156525
METABOLISM
CYP 1A2 inhibitor : 0.087
CYP 1A2 substrate : 0.946
CYP 2C19 inhibitor : 0.103
CYP 2C19 substrate : 0.728
CYP 2C9 inhibitor : 0.062
CYP 2C9 substrate : 0.611
CYP 2D6 inhibitor : 0.111
CYP 2D6 substrate : 0.371
CYP 3A4 inhibitor : 0.297
CYP 3A4 substrate : 0.841
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MEDICINAL CHEMISTRY
QED : 0.84
SAscore : 3.002
Fsp : 0.333
MCE-18 : 64.286
NPscore : 1.07
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.636
DILI : 0.18
AMES Toxicity : 0.182
Rat Oral Acute Toxicity : 0.041
FDAMDD : 0.592
Skin Sensitization : 0.078
Carcinogencity : 0.043
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.075
Bioconcentration Factor : 0.801
IGC50 : 3.042
LC50FM : 4.597
LC50DM : 6.454
NR-AR : 0.12
NR-AR-LBD: 0.054
NR-AhR : 0.821
NR-Aromatase : 0.569
NR-ER : 0.717
NR-ER-LBD : 0.168
NR-PPAR-gamma : 0.855
SR-ARE : 0.771
SR-ATAD5 : 0.931
SR-HSE : 0.529
SR-MMP : 0.755
SR-p53 : 0.91
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.944
t1/2 : 0.5
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