Canonical Smiles : COC1CC23C(=CC1O)CCN2CCC4=CC(=C(C=C34)OC)O
Inchi Key : HPQCIRWCBBADDQ-NXHRZFHOSA-N
IUPAC : (2R,3R,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-3,11-diol
Pubchem ID : 101663503
Smiles : COC1CC23C(=CC1O)CCN2CCC4=CC(=C(C=C34)OC)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 317.16
Volume : 321.27
Density : 0.987
nHA : 5
nHD : 2
nRot : 2
nRing : 4
Max Ring : 17
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0.1
Stereo Centers : 3
TPSA : 62.16
logS : -1.422
logP: 1.197
logD7.4 : 1.641
ABSORPTION
Caco-2 Permeability : -4.629
MDCK Permeability : 0.0000108925
Pgp-inhibitor : 0.084
Pgp-substrate : 0.7
HIA : 0.147
F20% : 0.532
F30% : 0.008
DISTRIBUTION
PPB : 0.533001
VD : 3.998
BBB Penetration : 0.984
Fu : 0.379415
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.591
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.931
CYP 2C9 inhibitor : 0.022
CYP 2C9 substrate : 0.468
CYP 2D6 inhibitor : 0.054
CYP 2D6 substrate : 0.801
CYP 3A4 inhibitor : 0.039
CYP 3A4 substrate : 0.918
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MEDICINAL CHEMISTRY
QED : 0.811
SAscore : 4.584
Fsp : 0.556
MCE-18 : 105.143
NPscore : 2.516
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 : 0.034
H-HT : 0.213
DILI : 0.07
AMES Toxicity : 0.756
Rat Oral Acute Toxicity : 0.225
FDAMDD : 0.901
Skin Sensitization : 0.029
Carcinogencity : 0.721
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.91
Bioconcentration Factor : 0.295
IGC50 : 2.651
LC50FM : 3.374
LC50DM : 5.335
NR-AR : 0.104
NR-AR-LBD: 0.012
NR-AhR : 0.848
NR-Aromatase : 0.121
NR-ER : 0.103
NR-ER-LBD : 0.046
NR-PPAR-gamma : 0.006
SR-ARE : 0.215
SR-ATAD5 : 0.014
SR-HSE : 0.262
SR-MMP : 0.237
SR-p53 : 0.308
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.137
t1/2 : 0.648
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