Canonical Smiles : Cc1C2Ccc3C2(Ccc4=C3Ccc5(C4Ccc(C5)N(C)C)C)Cn1C
Inchi Key : Wejfrypitobzai-Ojakljkosa-N
IUPAC : (2R,5S,6S,13S,16S,18R)-N,N,6,7,18-Pentamethyl-7-Azapentacyclo[10.8.0.02,9.05,9.013,18]Icos-1(12)-En-16-Amine
Pubchem ID : 202033
Smiles : CC1C2CCC3C4=C(CCC32CN1C)C1CCC(N(C)C)CC1(C)CC4
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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 : 7
TPSA : 6.48
logS : -3.967
logP: 4.206
logD7.4 : 3.333
ABSORPTION
Caco-2 Permeability : -5.193
MDCK Permeability : 0.00000738618
Pgp-inhibitor : 0.84
Pgp-substrate : 0.003
HIA : 0.009
F20% : 0.01
F30% : 0.546
DISTRIBUTION
PPB : 0.638713
VD : 2.362
BBB Penetration : 0.741
Fu : 0.287795
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.115
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.992
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.054
CYP 2D6 inhibitor : 0.625
CYP 2D6 substrate : 0.946
CYP 3A4 inhibitor : 0.037
CYP 3A4 substrate : 0.9
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MEDICINAL CHEMISTRY
QED : 0.613
SAscore : 5.252
Fsp : 0.917
MCE-18 : 112.174
NPscore : 1.621
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 : 0.274
H-HT : 0.231
DILI : 0.131
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.117
FDAMDD : 0.902
Skin Sensitization : 0.024
Carcinogencity : 0.153
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.986
Bioconcentration Factor : 3.139
IGC50 : 4.888
LC50FM : 5.631
LC50DM : 5.78
NR-AR : 0.003
NR-AR-LBD: 0.002
NR-AhR : 0.001
NR-Aromatase : 0.002
NR-ER : 0.544
NR-ER-LBD : 0.693
NR-PPAR-gamma : 0.005
SR-ARE : 0.058
SR-ATAD5 : 0.002
SR-HSE : 0.011
SR-MMP : 0.53
SR-p53 : 0.034
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 : 18.11
t1/2 : 0.029
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