Canonical Smiles : Coc1=C(C=C2Cc3C4=C(C2=C1)C5=C(C=C4Ccn3)Oco5)O
Inchi Key : Vyjuhraqpibwnv-Lbprgkrzsa-N
IUPAC : (12S)-17-Methoxy-3,5-Dioxa-11-Azapentacyclo[10.7.1.02,6.08,20.014,19]Icosa-1(20),2(6),7,14,16,18-Hexaen-16-Ol
Pubchem ID : 160502
Smiles : COc1cc2c(cc1O)CC1NCCc3cc4c(c-2c31)OCO4
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 311.12
Volume : 307.441
Density : 1.012
nHA : 5
nHD : 2
nRot : 1
nRing : 5
Max Ring : 19
nHet: 5
fChar : 0
nRig : 24
Flexibility : 0.042
Stereo Centers : 1
TPSA : 59.95
logS : -2.06
logP: 2.259
logD7.4 : 2.563
ABSORPTION
Caco-2 Permeability : -5.011
MDCK Permeability : 0.0000157921
Pgp-inhibitor : 0.008
Pgp-substrate : 0.5
HIA : 0.002
F20% : 0.001
F30% : 0.003
DISTRIBUTION
PPB : 0.832916
VD : 1.89
BBB Penetration : 0.698
Fu : 0.0911381
METABOLISM
CYP 1A2 inhibitor : 0.876
CYP 1A2 substrate : 0.605
CYP 2C19 inhibitor : 0.213
CYP 2C19 substrate : 0.609
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.549
CYP 2D6 inhibitor : 0.794
CYP 2D6 substrate : 0.917
CYP 3A4 inhibitor : 0.384
CYP 3A4 substrate : 0.728
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MEDICINAL CHEMISTRY
QED : 0.847
SAscore : 3.318
Fsp : 0.333
MCE-18 : 85.417
NPscore : 2.091
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 : 0.706
H-HT : 0.155
DILI : 0.392
AMES Toxicity : 0.649
Rat Oral Acute Toxicity : 0.651
FDAMDD : 0.941
Skin Sensitization : 0.508
Carcinogencity : 0.207
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.888
Bioconcentration Factor : 1.806
IGC50 : 4.463
LC50FM : 5.717
LC50DM : 6.754
NR-AR : 0.008
NR-AR-LBD: 0.046
NR-AhR : 0.959
NR-Aromatase : 0.206
NR-ER : 0.36
NR-ER-LBD : 0.267
NR-PPAR-gamma : 0.023
SR-ARE : 0.656
SR-ATAD5 : 0.902
SR-HSE : 0.707
SR-MMP : 0.87
SR-p53 : 0.928
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.233
t1/2 : 0.291
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