Canonical Smiles : CC(=O)OC1C2CCCN2CC3=C1C4=C(C=C(C=C4)OC)C5=CC(=C(C=C35)OC)OC
Inchi Key : GWAJBQNCPJBOOZ-OFVILXPXSA-N
IUPAC : [(13aS,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl] acetate
Pubchem ID : 101288063
Smiles : COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCCC1C3OC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 421.19
Volume : 432.03
Density : 0.975
nHA : 6
nHD : 0
nRot : 5
nRing : 5
Max Ring : 21
nHet: 6
fChar : 0
nRig : 26
Flexibility : 0.192
Stereo Centers : 2
TPSA : 57.23
logS : -4.292
logP: 3.871
logD7.4 : 3.124
ABSORPTION
Caco-2 Permeability : -5.013
MDCK Permeability : 0.0000476069
Pgp-inhibitor : 0.976
Pgp-substrate : 0.548
HIA : 0.004
F20% : 0.005
F30% : 0.119
DISTRIBUTION
PPB : 0.786098
VD : 1.766
BBB Penetration : 0.976
Fu : 0.0861906
METABOLISM
CYP 1A2 inhibitor : 0.272
CYP 1A2 substrate : 0.954
CYP 2C19 inhibitor : 0.077
CYP 2C19 substrate : 0.944
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.81
CYP 2D6 inhibitor : 0.968
CYP 2D6 substrate : 0.907
CYP 3A4 inhibitor : 0.422
CYP 3A4 substrate : 0.917
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MEDICINAL CHEMISTRY
QED : 0.453
SAscore : 3.393
Fsp : 0.4
MCE-18 : 93.6
NPscore : 0.772
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.181
H-HT : 0.328
DILI : 0.95
AMES Toxicity : 0.725
Rat Oral Acute Toxicity : 0.558
FDAMDD : 0.89
Skin Sensitization : 0.869
Carcinogencity : 0.075
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.927
Bioconcentration Factor : 1.647
IGC50 : 4.983
LC50FM : 6.617
LC50DM : 6.778
NR-AR : 0.017
NR-AR-LBD: 0.074
NR-AhR : 0.963
NR-Aromatase : 0.476
NR-ER : 0.084
NR-ER-LBD : 0.7
NR-PPAR-gamma : 0.011
SR-ARE : 0.351
SR-ATAD5 : 0.602
SR-HSE : 0.84
SR-MMP : 0.608
SR-p53 : 0.931
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.203
t1/2 : 0.226
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