Canonical Smiles : Coc1=C(C=C2C(=C1)Cc3C4=C2C5=C(C=C4Ccn3)Oco5)O
Inchi Key : Nwcgfayltgjnlq-Lbprgkrzsa-N
IUPAC : (12S)-16-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-17-Ol
Pubchem ID : 13891936
Smiles : COc1cc2c(cc1O)-c1c3c(cc4c1C(C2)NCC4)OCO3
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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 : -2.058
logP: 2.229
logD7.4 : 2.53
ABSORPTION
Caco-2 Permeability : -4.998
MDCK Permeability : 0.0000157148
Pgp-inhibitor : 0.008
Pgp-substrate : 0.477
HIA : 0.002
F20% : 0.001
F30% : 0.003
DISTRIBUTION
PPB : 0.831407
VD : 1.869
BBB Penetration : 0.689
Fu : 0.093477
METABOLISM
CYP 1A2 inhibitor : 0.868
CYP 1A2 substrate : 0.597
CYP 2C19 inhibitor : 0.211
CYP 2C19 substrate : 0.586
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.516
CYP 2D6 inhibitor : 0.802
CYP 2D6 substrate : 0.919
CYP 3A4 inhibitor : 0.365
CYP 3A4 substrate : 0.722
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MEDICINAL CHEMISTRY
QED : 0.847
SAscore : 3.315
Fsp : 0.333
MCE-18 : 85.417
NPscore : 2.114
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 : 0.703
H-HT : 0.155
DILI : 0.384
AMES Toxicity : 0.656
Rat Oral Acute Toxicity : 0.653
FDAMDD : 0.941
Skin Sensitization : 0.505
Carcinogencity : 0.2
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.89
Bioconcentration Factor : 1.788
IGC50 : 4.452
LC50FM : 5.715
LC50DM : 6.751
NR-AR : 0.008
NR-AR-LBD: 0.045
NR-AhR : 0.961
NR-Aromatase : 0.193
NR-ER : 0.367
NR-ER-LBD : 0.209
NR-PPAR-gamma : 0.023
SR-ARE : 0.64
SR-ATAD5 : 0.901
SR-HSE : 0.703
SR-MMP : 0.864
SR-p53 : 0.927
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 : 13.381
t1/2 : 0.275
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