Canonical Smiles : CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N(C)C)C)CN1C
Inchi Key : GPLGAQQQNWMVMM-UHFFFAOYSA-N
IUPAC : N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
Pubchem ID : 2860
Smiles : CC1C2CCC3C4CC=C5CC(N(C)C)CCC5(C)C4CCC32CN1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 356.32
Volume : 400.235
Density : 0.89
nHA : 2
nHD : 0
nRot : 1
nRing : 5
Max Ring : 20
nHet: 2
fChar : 0
nRig : 24
Flexibility : 0.042
Stereo Centers : 8
TPSA : 6.48
logS : -4.51
logP: 4.721
logD7.4 : 4.011
ABSORPTION
Caco-2 Permeability : -4.84
MDCK Permeability : 0.00000649526
Pgp-inhibitor : 0.004
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.006
F30% : 0.162
DISTRIBUTION
PPB : 0.664696
VD : 2.545
BBB Penetration : 0.697
Fu : 0.383835
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.255
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.993
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.059
CYP 2D6 inhibitor : 0.902
CYP 2D6 substrate : 0.94
CYP 3A4 inhibitor : 0.065
CYP 3A4 substrate : 0.91
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MEDICINAL CHEMISTRY
QED : 0.622
SAscore : 4.965
Fsp : 0.917
MCE-18 : 112.174
NPscore : 2.36
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 : 0.151
H-HT : 0.26
DILI : 0.107
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.149
FDAMDD : 0.898
Skin Sensitization : 0.026
Carcinogencity : 0.314
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.985
Bioconcentration Factor : 3.079
IGC50 : 4.153
LC50FM : 4.073
LC50DM : 5.019
NR-AR : 0.001
NR-AR-LBD: 0.001
NR-AhR : 0
NR-Aromatase : 0.002
NR-ER : 0.513
NR-ER-LBD : 0.78
NR-PPAR-gamma : 0.004
SR-ARE : 0.071
SR-ATAD5 : 0.002
SR-HSE : 0.005
SR-MMP : 0.576
SR-p53 : 0.042
Acute/Aquatic Toxicity Rule : 1
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 : 20.755
t1/2 : 0.029
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