|
Details of : 4,5,9,10-Dehydro
Canonical Smiles : CC1(C=CC=C2C13CC(C2(C)C)C=C3)C
Inchi Key : MOLSSUUBCUMURN-UHFFFAOYSA-N
IUPAC : 2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undeca-3,5,9-triene
Pubchem ID : 588771
Smiles : CC1(C=CC=C2C13CC(C2(C)C)C=C3)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 200.16
Volume : 234.417
Density : 0.854
nHA : 0
nHD : 0
nRot : 0
nRing : 3
Max Ring : 10
nHet: 0
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 2
TPSA : 0
logS : -5.189
logP: 4.712
logD7.4 : 4.688
ABSORPTION
Caco-2 Permeability : -4.653
MDCK Permeability : 0.0000224924
Pgp-inhibitor : 0.294
Pgp-substrate : 0.002
HIA : 0.008
F20% : 0.003
F30% : 0
DISTRIBUTION
PPB : 0.942646
VD : 1.914
BBB Penetration : 0.08
Fu : 0.0699495
METABOLISM
CYP 1A2 inhibitor : 0.217
CYP 1A2 substrate : 0.745
CYP 2C19 inhibitor : 0.685
CYP 2C19 substrate : 0.922
CYP 2C9 inhibitor : 0.397
CYP 2C9 substrate : 0.615
CYP 2D6 inhibitor : 0.744
CYP 2D6 substrate : 0.751
CYP 3A4 inhibitor : 0.714
CYP 3A4 substrate : 0.732
|
|
MEDICINAL CHEMISTRY
QED : 0.516
SAscore : 5.956
Fsp : 0.6
MCE-18 : 68.333
NPscore : 2.149
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 : 0.025
H-HT : 0.472
DILI : 0.031
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.387
FDAMDD : 0.744
Skin Sensitization : 0.037
Carcinogencity : 0.918
Eye Corrosion : 0.018
Eye Irritation : 0.709
Respiratory Toxicity : 0.975
Bioconcentration Factor : 2.842
IGC50 : 3.994
LC50FM : 4.78
LC50DM : 4.652
NR-AR : 0.038
NR-AR-LBD: 0.009
NR-AhR : 0.013
NR-Aromatase : 0.672
NR-ER : 0.114
NR-ER-LBD : 0.427
NR-PPAR-gamma : 0.006
SR-ARE : 0.397
SR-ATAD5 : 0.021
SR-HSE : 0.355
SR-MMP : 0.886
SR-p53 : 0.575
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 : 3.972
t1/2 : 0.114
|
|