Canonical Smiles : Cc1C2Ccc3C2(Ccc4C3Cc=C5C4(Ccc(C5)Nc)C)Cn1
Inchi Key : Shchxcxyuphkhw-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]Icos-18-En-16-Amine
Pubchem ID : 101686
Smiles : CNC1CCC2(C)C(=CCC3C2CCC24CNC(C)C2CCC34)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.29
Volume : 365.643
Density : 0.898
nHA : 2
nHD : 2
nRot : 1
nRing : 5
Max Ring : 20
nHet: 2
fChar : 0
nRig : 24
Flexibility : 0.042
Stereo Centers : 8
TPSA : 24.06
logS : -3.393
logP: 4.057
logD7.4 : 3.748
ABSORPTION
Caco-2 Permeability : -4.974
MDCK Permeability : 0.00000182203
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.023
F20% : 0.004
F30% : 0.514
DISTRIBUTION
PPB : 0.569273
VD : 0.744
BBB Penetration : 0.337
Fu : 0.379913
METABOLISM
CYP 1A2 inhibitor : 0.05
CYP 1A2 substrate : 0.238
CYP 2C19 inhibitor : 0.041
CYP 2C19 substrate : 0.936
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.03
CYP 2D6 inhibitor : 0.953
CYP 2D6 substrate : 0.919
CYP 3A4 inhibitor : 0.257
CYP 3A4 substrate : 0.613
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MEDICINAL CHEMISTRY
QED : 0.707
SAscore : 5.182
Fsp : 0.909
MCE-18 : 106.667
NPscore : 2.773
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 : 0.199
H-HT : 0.339
DILI : 0.031
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.411
FDAMDD : 0.938
Skin Sensitization : 0.071
Carcinogencity : 0.172
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.982
Bioconcentration Factor : 2.322
IGC50 : 3.248
LC50FM : 3.435
LC50DM : 4.176
NR-AR : 0.005
NR-AR-LBD: 0.002
NR-AhR : 0.015
NR-Aromatase : 0.003
NR-ER : 0.179
NR-ER-LBD : 0.058
NR-PPAR-gamma : 0.003
SR-ARE : 0.03
SR-ATAD5 : 0.009
SR-HSE : 0.074
SR-MMP : 0.565
SR-p53 : 0.072
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 : 13.307
t1/2 : 0.034
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