Canonical Smiles : CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O
Inchi Key : BQJCRHHNABKAKU-KBQPJGBKSA-N
IUPAC : (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
Pubchem ID : 5288826
Smiles : CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 285.14
Volume : 286.628
Density : 0.995
nHA : 4
nHD : 2
nRot : 0
nRing : 5
Max Ring : 0
nHet: 4
fChar : 0
nRig : 22
Flexibility : 0
Stereo Centers : 5
TPSA : 52.93
logS : -2.277
logP: 1.034
logD7.4 : 1.023
ABSORPTION
Caco-2 Permeability : -4.856
MDCK Permeability : 0.0000120546
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.009
F20% : 0.005
F30% : 0.06
DISTRIBUTION
PPB : 0.252322
VD : 2.928
BBB Penetration : 0.998
Fu : 0.722456
METABOLISM
CYP 1A2 inhibitor : 0.081
CYP 1A2 substrate : 0.452
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.907
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.267
CYP 2D6 inhibitor : 0.749
CYP 2D6 substrate : 0.905
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.707
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MEDICINAL CHEMISTRY
QED : 0.703
SAscore : 5.274
Fsp : 0.529
MCE-18 : 124.615
NPscore : 2.589
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 : 0.212
H-HT : 0.014
DILI : 0.026
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.444
FDAMDD : 0.885
Skin Sensitization : 0.808
Carcinogencity : 0.078
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.804
Bioconcentration Factor : 1.188
IGC50 : 3.659
LC50FM : 4.455
LC50DM : 5.071
NR-AR : 0.003
NR-AR-LBD: 0.003
NR-AhR : 0.133
NR-Aromatase : 0.005
NR-ER : 0.102
NR-ER-LBD : 0.028
NR-PPAR-gamma : 0.007
SR-ARE : 0.074
SR-ATAD5 : 0.012
SR-HSE : 0.206
SR-MMP : 0.09
SR-p53 : 0.053
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 20.545
t1/2 : 0.418
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