Canonical Smiles : CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N(C)C)C)CN1O
Inchi Key : IJXJZTJHUIMUND-ALCLCTQTSA-N
IUPAC : (1R,2S,5S,6S,9R,12S,13R,16S)-7-hydroxy-N,N,6,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
Pubchem ID : 101529337
Smiles : CC1C2CCC3C4CC=C5CC(N(C)C)CCC5(C)C4CCC32CN1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 358.3
Volume : 391.729
Density : 0.915
nHA : 3
nHD : 1
nRot : 1
nRing : 5
Max Ring : 20
nHet: 3
fChar : 0
nRig : 24
Flexibility : 0.042
Stereo Centers : 8
TPSA : 26.71
logS : -3.472
logP: 4.219
logD7.4 : 3.74
ABSORPTION
Caco-2 Permeability : -4.83
MDCK Permeability : 0.00000479395
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.017
F20% : 0.004
F30% : 0.082
DISTRIBUTION
PPB : 0.663859
VD : 1.37
BBB Penetration : 0.886
Fu : 0.306514
METABOLISM
CYP 1A2 inhibitor : 0.035
CYP 1A2 substrate : 0.511
CYP 2C19 inhibitor : 0.031
CYP 2C19 substrate : 0.987
CYP 2C9 inhibitor : 0.053
CYP 2C9 substrate : 0.139
CYP 2D6 inhibitor : 0.942
CYP 2D6 substrate : 0.925
CYP 3A4 inhibitor : 0.102
CYP 3A4 substrate : 0.869
|
|
MEDICINAL CHEMISTRY
QED : 0.696
SAscore : 5.157
Fsp : 0.913
MCE-18 : 113.182
NPscore : 2.157
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 : 0.131
H-HT : 0.252
DILI : 0.289
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.115
FDAMDD : 0.881
Skin Sensitization : 0.015
Carcinogencity : 0.414
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.981
Bioconcentration Factor : 3.023
IGC50 : 4.105
LC50FM : 3.98
LC50DM : 5.145
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.001
NR-Aromatase : 0.003
NR-ER : 0.444
NR-ER-LBD : 0.378
NR-PPAR-gamma : 0.004
SR-ARE : 0.054
SR-ATAD5 : 0.004
SR-HSE : 0.005
SR-MMP : 0.619
SR-p53 : 0.031
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 18.253
t1/2 : 0.032
|