Canonical Smiles : COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O
Inchi Key : BLGXFZZNTVWLAY-DKJBZYCGSA-N
IUPAC : methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Pubchem ID : 92766
Smiles : COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 354.19
Volume : 364.172
Density : 0.973
nHA : 5
nHD : 2
nRot : 2
nRing : 5
Max Ring : 21
nHet: 5
fChar : 0
nRig : 26
Flexibility : 0.077
Stereo Centers : 5
TPSA : 65.56
logS : -2.88
logP: 2.71
logD7.4 : 2.122
ABSORPTION
Caco-2 Permeability : -4.967
MDCK Permeability : 0.0000131031
Pgp-inhibitor : 0.006
Pgp-substrate : 0.274
HIA : 0.009
F20% : 0.02
F30% : 0.004
DISTRIBUTION
PPB : 0.539822
VD : 2.274
BBB Penetration : 0.875
Fu : 0.401054
METABOLISM
CYP 1A2 inhibitor : 0.156
CYP 1A2 substrate : 0.941
CYP 2C19 inhibitor : 0.082
CYP 2C19 substrate : 0.884
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.216
CYP 2D6 inhibitor : 0.304
CYP 2D6 substrate : 0.897
CYP 3A4 inhibitor : 0.082
CYP 3A4 substrate : 0.875
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MEDICINAL CHEMISTRY
QED : 0.773
SAscore : 3.875
Fsp : 0.571
MCE-18 : 95.333
NPscore : 1.167
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.662
H-HT : 0.461
DILI : 0.066
AMES Toxicity : 0.027
Rat Oral Acute Toxicity : 0.694
FDAMDD : 0.952
Skin Sensitization : 0.085
Carcinogencity : 0.211
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.97
Bioconcentration Factor : 0.62
IGC50 : 3.077
LC50FM : 4.056
LC50DM : 5.969
NR-AR : 0.01
NR-AR-LBD: 0.003
NR-AhR : 0.775
NR-Aromatase : 0.006
NR-ER : 0.077
NR-ER-LBD : 0.459
NR-PPAR-gamma : 0.004
SR-ARE : 0.032
SR-ATAD5 : 0.019
SR-HSE : 0.402
SR-MMP : 0.152
SR-p53 : 0.017
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.275
t1/2 : 0.195
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