Canonical Smiles : Cc1C2Ccc3C2(Cn1C)C(Cc4C3Cc=C5C4(Ccc(C5)N(C)C)C)O
Inchi Key : Qesdncvyxjtjry-Nfkvxlaqsa-N
IUPAC : (1R,2S,5S,6S,9S,10R,12S,13R,16S)-16-(Dimethylamino)-6,7,13-Trimethyl-7-Azapentacyclo[10.8.0.02,9.05,9.013,18]Icos-18-En-10-Ol
Pubchem ID : 12310556
Smiles : CC1C2CCC3C4CC=C5CC(N(C)C)CCC5(C)C4CC(O)C32CN1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 372.31
Volume : 409.025
Density : 0.91
nHA : 3
nHD : 1
nRot : 1
nRing : 5
Max Ring : 20
nHet: 3
fChar : 0
nRig : 24
Flexibility : 0.042
Stereo Centers : 9
TPSA : 26.71
logS : -3.202
logP: 3.559
logD7.4 : 3.505
ABSORPTION
Caco-2 Permeability : -4.914
MDCK Permeability : 0.00000508934
Pgp-inhibitor : 0.001
Pgp-substrate : 0.003
HIA : 0.021
F20% : 0.004
F30% : 0.033
DISTRIBUTION
PPB : 0.521695
VD : 1.543
BBB Penetration : 0.604
Fu : 0.582718
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.119
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.991
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.058
CYP 2D6 inhibitor : 0.738
CYP 2D6 substrate : 0.928
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.897
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MEDICINAL CHEMISTRY
QED : 0.71
SAscore : 5.28
Fsp : 0.917
MCE-18 : 115.913
NPscore : 2.552
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.106
H-HT : 0.255
DILI : 0.028
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.132
FDAMDD : 0.903
Skin Sensitization : 0.017
Carcinogencity : 0.266
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.984
Bioconcentration Factor : 2.312
IGC50 : 4.359
LC50FM : 3.985
LC50DM : 5.417
NR-AR : 0.001
NR-AR-LBD: 0.001
NR-AhR : 0
NR-Aromatase : 0.002
NR-ER : 0.546
NR-ER-LBD : 0.811
NR-PPAR-gamma : 0.006
SR-ARE : 0.046
SR-ATAD5 : 0.002
SR-HSE : 0.004
SR-MMP : 0.462
SR-p53 : 0.022
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 19.689
t1/2 : 0.034
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