Canonical Smiles : Cc1C2Ccc3C2(Ccc4C3Cc=C5C4(Ccc(C5)N)C)Cn1
Inchi Key : Wxuyrhrcxdrfjk-Lqogwumhsa-N
IUPAC : (1R,2S,5S,6S,9R,12S,13R,16S)-6,13-Dimethyl-7-Azapentacyclo[10.8.0.02,9.05,9.013,18]Icos-18-En-16-Amine
Pubchem ID : 12303820
Smiles : CC1NCC23CCC4C(CC=C5CC(N)CCC54C)C2CCC13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 314.27
Volume : 348.347
Density : 0.902
nHA : 2
nHD : 3
nRot : 0
nRing : 5
Max Ring : 20
nHet: 2
fChar : 0
nRig : 24
Flexibility : 0
Stereo Centers : 8
TPSA : 38.05
logS : -3.725
logP: 3.643
logD7.4 : 3.562
ABSORPTION
Caco-2 Permeability : -5.105
MDCK Permeability : 0.00000326478
Pgp-inhibitor : 0.007
Pgp-substrate : 0.001
HIA : 0.018
F20% : 0.006
F30% : 0.107
DISTRIBUTION
PPB : 0.636447
VD : 0.65
BBB Penetration : 0.574
Fu : 0.269544
METABOLISM
CYP 1A2 inhibitor : 0.062
CYP 1A2 substrate : 0.121
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.858
CYP 2C9 inhibitor : 0.04
CYP 2C9 substrate : 0.022
CYP 2D6 inhibitor : 0.962
CYP 2D6 substrate : 0.914
CYP 3A4 inhibitor : 0.316
CYP 3A4 substrate : 0.414
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MEDICINAL CHEMISTRY
QED : 0.666
SAscore : 5.221
Fsp : 0.905
MCE-18 : 107.8
NPscore : 2.9
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 : 0.331
H-HT : 0.3
DILI : 0.06
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.29
FDAMDD : 0.928
Skin Sensitization : 0.049
Carcinogencity : 0.227
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.977
Bioconcentration Factor : 2.5
IGC50 : 3.698
LC50FM : 3.503
LC50DM : 4.935
NR-AR : 0.011
NR-AR-LBD: 0.005
NR-AhR : 0.001
NR-Aromatase : 0.01
NR-ER : 0.06
NR-ER-LBD : 0.396
NR-PPAR-gamma : 0.002
SR-ARE : 0.065
SR-ATAD5 : 0.016
SR-HSE : 0.218
SR-MMP : 0.672
SR-p53 : 0.056
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 16.206
t1/2 : 0.037
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