Canonical Smiles : Cc1(C2Cc3C1(C3C2)C)C
Inchi Key : Rrbyuswblvxtqn-Uhfffaoysa-N
IUPAC : 1,7,7-Trimethyltricyclo[2.2.1.02,6]Heptane
Pubchem ID : 79035
Smiles : CC1(C)C2CC3C(C2)C31C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.13
Volume : 155.847
Density : 0.873
nHA : 0
nHD : 0
nRot : 0
nRing : 4
Max Ring : 0
nHet: 0
fChar : 0
nRig : 9
Flexibility : 0
Stereo Centers : 2
TPSA : 0
logS : -4.94
logP: 3.828
logD7.4 : 4.078
ABSORPTION
Caco-2 Permeability : -4.525
MDCK Permeability : 0.0000173018
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.006
F20% : 0.003
F30% : 0.111
DISTRIBUTION
PPB : 0.858095
VD : 1.516
BBB Penetration : 0.918
Fu : 0.173348
METABOLISM
CYP 1A2 inhibitor : 0.375
CYP 1A2 substrate : 0.768
CYP 2C19 inhibitor : 0.47
CYP 2C19 substrate : 0.939
CYP 2C9 inhibitor : 0.398
CYP 2C9 substrate : 0.958
CYP 2D6 inhibitor : 0.026
CYP 2D6 substrate : 0.829
CYP 3A4 inhibitor : 0.077
CYP 3A4 substrate : 0.233
|
|
MEDICINAL CHEMISTRY
QED : 0.48
SAscore : 4.929
Fsp : 1
MCE-18 : 48.6
NPscore : 2.314
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.138
DILI : 0.047
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.075
FDAMDD : 0.245
Skin Sensitization : 0.294
Carcinogencity : 0.07
Eye Corrosion : 0.929
Eye Irritation : 0.984
Respiratory Toxicity : 0.937
Bioconcentration Factor : 2.909
IGC50 : 3.879
LC50FM : 3.952
LC50DM : 5.121
NR-AR : 0.012
NR-AR-LBD: 0.003
NR-AhR : 0.003
NR-Aromatase : 0.011
NR-ER : 0.198
NR-ER-LBD : 0.357
NR-PPAR-gamma : 0.004
SR-ARE : 0.029
SR-ATAD5 : 0.003
SR-HSE : 0.027
SR-MMP : 0.2
SR-p53 : 0.003
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 : 13.134
t1/2 : 0.117
|