Canonical Smiles : CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C
Inchi Key : CJDRUOGAGYHKKD-UHFFFAOYSA-N
IUPAC : 13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
Pubchem ID : 2073
Smiles : CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 326.2
Volume : 334.802
Density : 0.974
nHA : 4
nHD : 2
nRot : 1
nRing : 7
Max Ring : 0
nHet: 4
fChar : 0
nRig : 24
Flexibility : 0.042
Stereo Centers : 10
TPSA : 46.94
logS : -3.461
logP: 2.162
logD7.4 : 2.726
ABSORPTION
Caco-2 Permeability : -4.971
MDCK Permeability : 0.0000907966
Pgp-inhibitor : 0.003
Pgp-substrate : 0.834
HIA : 0.856
F20% : 0.808
F30% : 0.985
DISTRIBUTION
PPB : 0.603595
VD : 4.976
BBB Penetration : 0.479
Fu : 0.365668
METABOLISM
CYP 1A2 inhibitor : 0.068
CYP 1A2 substrate : 0.107
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.799
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.268
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.891
CYP 3A4 inhibitor : 0.035
CYP 3A4 substrate : 0.859
|
|
MEDICINAL CHEMISTRY
QED : 0.822
SAscore : 6.381
Fsp : 0.7
MCE-18 : 153.353
NPscore : 2.375
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.036
H-HT : 0.082
DILI : 0.032
AMES Toxicity : 0.048
Rat Oral Acute Toxicity : 0.934
FDAMDD : 0.946
Skin Sensitization : 0.077
Carcinogencity : 0.231
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.923
Bioconcentration Factor : 0.689
IGC50 : 3.028
LC50FM : 4.001
LC50DM : 5.468
NR-AR : 0
NR-AR-LBD: 0.002
NR-AhR : 0.003
NR-Aromatase : 0.001
NR-ER : 0.486
NR-ER-LBD : 0.934
NR-PPAR-gamma : 0.007
SR-ARE : 0.066
SR-ATAD5 : 0.001
SR-HSE : 0.004
SR-MMP : 0.573
SR-p53 : 0.207
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.097
t1/2 : 0.112
|