Canonical Smiles : CC1CCCCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1
Inchi Key : NFEVFCAOVZCHBN-NSHDSACASA-N
IUPAC : (4S)-14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
Pubchem ID : 14562695
Smiles : CC1CCCCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 278.15
Volume : 292.794
Density : 0.95
nHA : 4
nHD : 2
nRot : 0
nRing : 2
Max Ring : 16
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0
Stereo Centers : 1
TPSA : 66.76
logS : -3.517
logP: 4.625
logD7.4 : 3.699
ABSORPTION
Caco-2 Permeability : -4.809
MDCK Permeability : 0.0000317155
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.993
F30% : 0.982
DISTRIBUTION
PPB : 0.976003
VD : 0.634
BBB Penetration : 0.365
Fu : 0.0215697
METABOLISM
CYP 1A2 inhibitor : 0.962
CYP 1A2 substrate : 0.349
CYP 2C19 inhibitor : 0.842
CYP 2C19 substrate : 0.071
CYP 2C9 inhibitor : 0.576
CYP 2C9 substrate : 0.959
CYP 2D6 inhibitor : 0.928
CYP 2D6 substrate : 0.542
CYP 3A4 inhibitor : 0.5
CYP 3A4 substrate : 0.096
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MEDICINAL CHEMISTRY
QED : 0.712
SAscore : 3.199
Fsp : 0.562
MCE-18 : 43.68
NPscore : 1.485
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.098
DILI : 0.337
AMES Toxicity : 0.067
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.727
Skin Sensitization : 0.877
Carcinogencity : 0.085
Eye Corrosion : 0.064
Eye Irritation : 0.935
Respiratory Toxicity : 0.539
Bioconcentration Factor : 0.788
IGC50 : 4.806
LC50FM : 4.752
LC50DM : 5.05
NR-AR : 0.488
NR-AR-LBD: 0.031
NR-AhR : 0.905
NR-Aromatase : 0.473
NR-ER : 0.922
NR-ER-LBD : 0.935
NR-PPAR-gamma : 0.966
SR-ARE : 0.645
SR-ATAD5 : 0.035
SR-HSE : 0.859
SR-MMP : 0.978
SR-p53 : 0.683
Acute/Aquatic Toxicity Rule : 0
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 : 9.838
t1/2 : 0.728
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