Canonical Smiles : Cc(Ccc=C(C)C)C1Ccc2(C1(Ccc34C2Ccc5C3(C4)Ccc(C5(C)C)Oc(=O)C)C)C
Inchi Key : Pqntwkdhnswvpu-Uhfffaoysa-N
IUPAC : [7,7,12,16-Tetramethyl-15-(6-Methylhept-5-En-2-Yl)-6-Pentacyclo[9.7.0.01,3.03,8.012,16]Octadecanyl] Acetate
Pubchem ID : 518616
Smiles : CC(=O)OC1CCC23CC24CCC2(C)C(C(C)CCC=C(C)C)CCC2(C)C4CCC3C1(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 468.4
Volume : 531.553
Density : 0.881
nHA : 2
nHD : 0
nRot : 6
nRing : 5
Max Ring : 18
nHet: 2
fChar : 0
nRig : 24
Flexibility : 0.25
Stereo Centers : 9
TPSA : 26.3
logS : -7.018
logP: 7.813
logD7.4 : 5.72
ABSORPTION
Caco-2 Permeability : -4.948
MDCK Permeability : 0.0000109954
Pgp-inhibitor : 0.007
Pgp-substrate : 0
HIA : 0.013
F20% : 0.945
F30% : 0.964
DISTRIBUTION
PPB : 1.00079
VD : 1.843
BBB Penetration : 0.211
Fu : 0.0158963
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.201
CYP 2C19 inhibitor : 0.071
CYP 2C19 substrate : 0.948
CYP 2C9 inhibitor : 0.087
CYP 2C9 substrate : 0.413
CYP 2D6 inhibitor : 0.043
CYP 2D6 substrate : 0.208
CYP 3A4 inhibitor : 0.271
CYP 3A4 substrate : 0.496
|
|
MEDICINAL CHEMISTRY
QED : 0.298
SAscore : 5.398
Fsp : 0.906
MCE-18 : 132.836
NPscore : 3.181
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.186
H-HT : 0.416
DILI : 0.051
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.065
FDAMDD : 0.652
Skin Sensitization : 0.223
Carcinogencity : 0.02
Eye Corrosion : 0.003
Eye Irritation : 0.074
Respiratory Toxicity : 0.842
Bioconcentration Factor : 2.791
IGC50 : 5.256
LC50FM : 6.817
LC50DM : 6.566
NR-AR : 0.016
NR-AR-LBD: 0.352
NR-AhR : 0
NR-Aromatase : 0.307
NR-ER : 0.246
NR-ER-LBD : 0.929
NR-PPAR-gamma : 0.259
SR-ARE : 0.084
SR-ATAD5 : 0.005
SR-HSE : 0.175
SR-MMP : 0.431
SR-p53 : 0.02
Acute/Aquatic Toxicity Rule : 0
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 : 11.223
t1/2 : 0.007
|