Canonical Smiles : CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N)C)CN1C
Inchi Key : MDZRHDNUSKCTSP-MLCXWSTKSA-N
IUPAC : (16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
Pubchem ID : 5316031
Smiles : CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N)C)CN1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.29
Volume : 365.643
Density : 0.898
nHA : 2
nHD : 2
nRot : 0
nRing : 5
Max Ring : 20
nHet: 2
fChar : 0
nRig : 24
Flexibility : 0
Stereo Centers : 8
TPSA : 29.26
logS : -4.151
logP: 3.942
logD7.4 : 3.866
ABSORPTION
Caco-2 Permeability : -4.866
MDCK Permeability : 0.00000598945
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.011
F20% : 0.007
F30% : 0.275
DISTRIBUTION
PPB : 0.67688
VD : 0.964
BBB Penetration : 0.718
Fu : 0.281132
METABOLISM
CYP 1A2 inhibitor : 0.046
CYP 1A2 substrate : 0.141
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.971
CYP 2C9 inhibitor : 0.041
CYP 2C9 substrate : 0.032
CYP 2D6 inhibitor : 0.942
CYP 2D6 substrate : 0.923
CYP 3A4 inhibitor : 0.138
CYP 3A4 substrate : 0.649
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MEDICINAL CHEMISTRY
QED : 0.675
SAscore : 5.01
Fsp : 0.909
MCE-18 : 110.476
NPscore : 2.731
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 : 0.22
H-HT : 0.271
DILI : 0.099
AMES Toxicity : 0.027
Rat Oral Acute Toxicity : 0.199
FDAMDD : 0.914
Skin Sensitization : 0.033
Carcinogencity : 0.3
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.976
Bioconcentration Factor : 2.806
IGC50 : 3.932
LC50FM : 3.836
LC50DM : 5.162
NR-AR : 0.007
NR-AR-LBD: 0.003
NR-AhR : 0
NR-Aromatase : 0.008
NR-ER : 0.243
NR-ER-LBD : 0.612
NR-PPAR-gamma : 0.003
SR-ARE : 0.08
SR-ATAD5 : 0.007
SR-HSE : 0.05
SR-MMP : 0.827
SR-p53 : 0.069
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 : 19.703
t1/2 : 0.039
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