Canonical Smiles : CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)NC)C)CN1C
Inchi Key : UBWOPONWVXRTKE-ALCLCTQTSA-N
IUPAC : (1R,2S,5S,6S,9R,12S,13R,16S)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
Pubchem ID : 11772257
Smiles : CNC1CCC2(C)C(=CCC3C2CCC24CN(C)C(C)C2CCC34)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 342.3
Volume : 382.939
Density : 0.894
nHA : 2
nHD : 1
nRot : 1
nRing : 5
Max Ring : 20
nHet: 2
fChar : 0
nRig : 24
Flexibility : 0.042
Stereo Centers : 8
TPSA : 15.27
logS : -3.855
logP: 4.329
logD7.4 : 4.024
ABSORPTION
Caco-2 Permeability : -4.788
MDCK Permeability : 0.00000458401
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.016
F20% : 0.007
F30% : 0.901
DISTRIBUTION
PPB : 0.612286
VD : 1.363
BBB Penetration : 0.453
Fu : 0.380572
METABOLISM
CYP 1A2 inhibitor : 0.037
CYP 1A2 substrate : 0.33
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.98
CYP 2C9 inhibitor : 0.025
CYP 2C9 substrate : 0.042
CYP 2D6 inhibitor : 0.927
CYP 2D6 substrate : 0.927
CYP 3A4 inhibitor : 0.113
CYP 3A4 substrate : 0.796
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MEDICINAL CHEMISTRY
QED : 0.707
SAscore : 4.984
Fsp : 0.913
MCE-18 : 109.409
NPscore : 2.615
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 : 0.128
H-HT : 0.301
DILI : 0.04
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.264
FDAMDD : 0.934
Skin Sensitization : 0.045
Carcinogencity : 0.235
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.982
Bioconcentration Factor : 2.711
IGC50 : 3.474
LC50FM : 3.714
LC50DM : 4.338
NR-AR : 0.003
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.002
NR-ER : 0.405
NR-ER-LBD : 0.119
NR-PPAR-gamma : 0.004
SR-ARE : 0.026
SR-ATAD5 : 0.005
SR-HSE : 0.018
SR-MMP : 0.638
SR-p53 : 0.023
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 : 17.39
t1/2 : 0.035
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