Canonical Smiles : CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)NC)C)C=N1
Inchi Key : CHMBCKMSXBNZSX-QLPKIABKSA-N
IUPAC : (1R,2S,5S,6S,9R,12S,13R,16S)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,18-dien-16-amine
Pubchem ID : 22214027
Smiles : CNC1CCC2(C)C(=CCC3C2CCC24C=NC(C)C2CCC34)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 326.27
Volume : 363.006
Density : 0.899
nHA : 2
nHD : 1
nRot : 1
nRing : 5
Max Ring : 20
nHet: 2
fChar : 0
nRig : 24
Flexibility : 0.042
Stereo Centers : 8
TPSA : 24.39
logS : -4.518
logP: 4.493
logD7.4 : 4.142
ABSORPTION
Caco-2 Permeability : -4.783
MDCK Permeability : 0.00000701835
Pgp-inhibitor : 0.011
Pgp-substrate : 0
HIA : 0.012
F20% : 0.008
F30% : 0.095
DISTRIBUTION
PPB : 0.735616
VD : 0.89
BBB Penetration : 0.792
Fu : 0.184097
METABOLISM
CYP 1A2 inhibitor : 0.065
CYP 1A2 substrate : 0.658
CYP 2C19 inhibitor : 0.182
CYP 2C19 substrate : 0.94
CYP 2C9 inhibitor : 0.08
CYP 2C9 substrate : 0.06
CYP 2D6 inhibitor : 0.911
CYP 2D6 substrate : 0.896
CYP 3A4 inhibitor : 0.69
CYP 3A4 substrate : 0.652
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MEDICINAL CHEMISTRY
QED : 0.699
SAscore : 5.362
Fsp : 0.864
MCE-18 : 105.854
NPscore : 2.691
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.33
H-HT : 0.324
DILI : 0.032
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.494
FDAMDD : 0.93
Skin Sensitization : 0.028
Carcinogencity : 0.335
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.975
Bioconcentration Factor : 2.918
IGC50 : 3.514
LC50FM : 3.558
LC50DM : 4.902
NR-AR : 0.009
NR-AR-LBD: 0.006
NR-AhR : 0.002
NR-Aromatase : 0.003
NR-ER : 0.144
NR-ER-LBD : 0.412
NR-PPAR-gamma : 0.004
SR-ARE : 0.067
SR-ATAD5 : 0.014
SR-HSE : 0.085
SR-MMP : 0.756
SR-p53 : 0.046
Acute/Aquatic Toxicity Rule : 1
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 : 15.078
t1/2 : 0.035
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