Canonical Smiles : Cc1Ccc2(Ccc3=C(C(=O)Oc(C32)Cc(Cc(=O)C1)C)C)C
Inchi Key : Ypayjfsznkihqz-Fpruzaoxsa-N
IUPAC : (1R,3S,7S,10R,17S)-3,7,10,14-Tetramethyl-16-Oxatricyclo[8.6.1.013,17]Heptadec-13-Ene-5,15-Dione
Pubchem ID : 23426978
Smiles : CC1=C2CCC3(C)CCC(C)CC(=O)CC(C)CC(OC1=O)C23
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 318.22
Volume : 347.268
Density : 0.916
nHA : 3
nHD : 0
nRot : 0
nRing : 3
Max Ring : 16
nHet: 3
fChar : 0
nRig : 21
Flexibility : 0
Stereo Centers : 5
TPSA : 43.37
logS : -4.406
logP: 4.219
logD7.4 : 4.243
ABSORPTION
Caco-2 Permeability : -4.787
MDCK Permeability : 0.0000206343
Pgp-inhibitor : 0.978
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.1
F30% : 0.697
DISTRIBUTION
PPB : 0.918307
VD : 0.945
BBB Penetration : 0.976
Fu : 0.0481405
METABOLISM
CYP 1A2 inhibitor : 0.069
CYP 1A2 substrate : 0.446
CYP 2C19 inhibitor : 0.451
CYP 2C19 substrate : 0.752
CYP 2C9 inhibitor : 0.711
CYP 2C9 substrate : 0.586
CYP 2D6 inhibitor : 0.026
CYP 2D6 substrate : 0.392
CYP 3A4 inhibitor : 0.751
CYP 3A4 substrate : 0.321
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MEDICINAL CHEMISTRY
QED : 0.62
SAscore : 4.799
Fsp : 0.8
MCE-18 : 53.333
NPscore : 2.486
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.161
DILI : 0.273
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.18
FDAMDD : 0.448
Skin Sensitization : 0.32
Carcinogencity : 0.06
Eye Corrosion : 0.005
Eye Irritation : 0.075
Respiratory Toxicity : 0.199
Bioconcentration Factor : 0.911
IGC50 : 4.155
LC50FM : 4.54
LC50DM : 5.077
NR-AR : 0.164
NR-AR-LBD: 0.066
NR-AhR : 0.068
NR-Aromatase : 0.371
NR-ER : 0.061
NR-ER-LBD : 0.412
NR-PPAR-gamma : 0.217
SR-ARE : 0.068
SR-ATAD5 : 0.006
SR-HSE : 0.248
SR-MMP : 0.479
SR-p53 : 0.276
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.764
t1/2 : 0.129
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