Canonical Smiles : CC1CC(C2=C(C1(C)C(CC(C)(C=C)O)O)CCC(=O)C2(C)COC(=O)C)OC(=O)C
Inchi Key : QIFOGQJGAIFKAU-CPWZQVCFSA-N
IUPAC : [(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate
Pubchem ID : 11844108
Smiles : C=CC(C)(O)CC(O)C1(C)C2=C(C(OC(C)=O)CC1C)C(C)(COC(C)=O)C(=O)CC2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 436.25
Volume : 454.896
Density : 0.959
nHA : 7
nHD : 2
nRot : 9
nRing : 2
Max Ring : 10
nHet: 7
fChar : 0
nRig : 15
Flexibility : 0.6
Stereo Centers : 6
TPSA : 110.13
logS : -2.757
logP: 1.823
logD7.4 : 1.412
ABSORPTION
Caco-2 Permeability : -4.784
MDCK Permeability : 0.0000207484
Pgp-inhibitor : 0.941
Pgp-substrate : 0.612
HIA : 0.645
F20% : 0.048
F30% : 0.012
DISTRIBUTION
PPB : 0.551903
VD : 0.589
BBB Penetration : 0.983
Fu : 0.399066
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.162
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.87
CYP 2C9 inhibitor : 0.016
CYP 2C9 substrate : 0.423
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.05
CYP 3A4 inhibitor : 0.818
CYP 3A4 substrate : 0.827
|
|
MEDICINAL CHEMISTRY
QED : 0.466
SAscore : 5.108
Fsp : 0.708
MCE-18 : 53.854
NPscore : 2.696
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.075
DILI : 0.22
AMES Toxicity : 0.085
Rat Oral Acute Toxicity : 0.201
FDAMDD : 0.254
Skin Sensitization : 0.013
Carcinogencity : 0.904
Eye Corrosion : 0.004
Eye Irritation : 0.055
Respiratory Toxicity : 0.726
Bioconcentration Factor : 0.404
IGC50 : 2.499
LC50FM : 4.395
LC50DM : 4.257
NR-AR : 0.518
NR-AR-LBD: 0.34
NR-AhR : 0.011
NR-Aromatase : 0.351
NR-ER : 0.108
NR-ER-LBD : 0.418
NR-PPAR-gamma : 0.676
SR-ARE : 0.154
SR-ATAD5 : 0.074
SR-HSE : 0.223
SR-MMP : 0.905
SR-p53 : 0.868
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.645
t1/2 : 0.534
|