Canonical Smiles : CC(=O)CC1=C2C3C(C4C(C4(C)C)CCC3(OC2=O)C)C(C1=O)(C)O
Inchi Key : BTLNQUGRPABJQH-JEJGVTGJSA-N
IUPAC : (1S,7S,8R,9S,11S,14R)-7-hydroxy-1,7,10,10-tetramethyl-5-(2-oxopropyl)-2-oxatetracyclo[6.5.1.04,14.09,11]tetradec-4-ene-3,6-dione
Pubchem ID : 56955840
Smiles : CC(=O)C=C1C(=O)C(C)(O)C2C3C1C(=O)OC3(C)CCC1C2C1(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 346.18
Volume : 353.656
Density : 0.979
nHA : 5
nHD : 1
nRot : 1
nRing : 4
Max Ring : 13
nHet: 5
fChar : 0
nRig : 21
Flexibility : 0.048
Stereo Centers : 7
TPSA : 80.67
logS : -3.593
logP: 2.3
logD7.4 : 1.94
ABSORPTION
Caco-2 Permeability : -4.9
MDCK Permeability : 0.0000841456
Pgp-inhibitor : 0.997
Pgp-substrate : 0
HIA : 0.011
F20% : 0.51
F30% : 0.488
DISTRIBUTION
PPB : 0.822965
VD : 0.888
BBB Penetration : 0.971
Fu : 0.194161
METABOLISM
CYP 1A2 inhibitor : 0.019
CYP 1A2 substrate : 0.431
CYP 2C19 inhibitor : 0.125
CYP 2C19 substrate : 0.816
CYP 2C9 inhibitor : 0.076
CYP 2C9 substrate : 0.06
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.093
CYP 3A4 inhibitor : 0.174
CYP 3A4 substrate : 0.609
|
|
MEDICINAL CHEMISTRY
QED : 0.581
SAscore : 5.045
Fsp : 0.75
MCE-18 : 77.143
NPscore : 2.149
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.162
DILI : 0.227
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.898
FDAMDD : 0.854
Skin Sensitization : 0.1
Carcinogencity : 0.129
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.957
Bioconcentration Factor : 0.58
IGC50 : 3.735
LC50FM : 5.549
LC50DM : 5.609
NR-AR : 0
NR-AR-LBD: 0.006
NR-AhR : 0.011
NR-Aromatase : 0.065
NR-ER : 0.04
NR-ER-LBD : 0.578
NR-PPAR-gamma : 0.006
SR-ARE : 0.343
SR-ATAD5 : 0.152
SR-HSE : 0.69
SR-MMP : 0.946
SR-p53 : 0.831
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.123
t1/2 : 0.104
|