Canonical Smiles : CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC)C
Inchi Key : AQBZCCQCDWNNJQ-AUSIDOKSSA-N
IUPAC : (1R,14R)-14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
Pubchem ID : 114909
Smiles : COc1cc2c(cc1OC)C1(O)C(=O)c3ccc4c(c3OC1CO2)C=CC(C)(C)O4
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 410.14
Volume : 404.022
Density : 1.015
nHA : 7
nHD : 1
nRot : 2
nRing : 5
Max Ring : 22
nHet: 7
fChar : 0
nRig : 27
Flexibility : 0.074
Stereo Centers : 2
TPSA : 83.45
logS : -4.623
logP: 3.939
logD7.4 : 3.987
ABSORPTION
Caco-2 Permeability : -4.819
MDCK Permeability : 0.0000224494
Pgp-inhibitor : 0.997
Pgp-substrate : 0
HIA : 0.014
F20% : 0.008
F30% : 0.023
DISTRIBUTION
PPB : 0.935341
VD : 0.945
BBB Penetration : 0.197
Fu : 0.0825684
METABOLISM
CYP 1A2 inhibitor : 0.223
CYP 1A2 substrate : 0.756
CYP 2C19 inhibitor : 0.554
CYP 2C19 substrate : 0.857
CYP 2C9 inhibitor : 0.595
CYP 2C9 substrate : 0.823
CYP 2D6 inhibitor : 0.842
CYP 2D6 substrate : 0.867
CYP 3A4 inhibitor : 0.857
CYP 3A4 substrate : 0.884
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MEDICINAL CHEMISTRY
QED : 0.814
SAscore : 3.853
Fsp : 0.348
MCE-18 : 101
NPscore : 2.553
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.285
H-HT : 0.833
DILI : 0.132
AMES Toxicity : 0.23
Rat Oral Acute Toxicity : 0.344
FDAMDD : 0.884
Skin Sensitization : 0.264
Carcinogencity : 0.897
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.534
Bioconcentration Factor : 2.215
IGC50 : 4.219
LC50FM : 6.09
LC50DM : 6.111
NR-AR : 0.023
NR-AR-LBD: 0.132
NR-AhR : 0.898
NR-Aromatase : 0.861
NR-ER : 0.254
NR-ER-LBD : 0.652
NR-PPAR-gamma : 0.876
SR-ARE : 0.822
SR-ATAD5 : 0.851
SR-HSE : 0.715
SR-MMP : 0.903
SR-p53 : 0.98
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.703
t1/2 : 0.118
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