Canonical Smiles : CC(=C)C(=O)CCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O
Inchi Key : NERFSSPHKJBXKV-UHFFFAOYSA-N
IUPAC : 2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-1,7-dien-3-one
Pubchem ID : 73814991
Smiles : CC(=C)C(=O)CCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.17
Volume : 330.358
Density : 0.999
nHA : 7
nHD : 4
nRot : 8
nRing : 1
Max Ring : 6
nHet: 7
fChar : 0
nRig : 9
Flexibility : 0.889
Stereo Centers : 6
TPSA : 116.45
logS : -0.894
logP: -0.335
logD7.4 : 0.146
ABSORPTION
Caco-2 Permeability : -5.131
MDCK Permeability : 0.000537336
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.728
F20% : 0.016
F30% : 0.135
DISTRIBUTION
PPB : 0.487577
VD : 0.374
BBB Penetration : 0.744
Fu : 0.525109
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.249
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.647
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.197
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.12
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.087
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MEDICINAL CHEMISTRY
QED : 0.356
SAscore : 4.454
Fsp : 0.688
MCE-18 : 30.815
NPscore : 2.262
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.122
DILI : 0.031
AMES Toxicity : 0.485
Rat Oral Acute Toxicity : 0.568
FDAMDD : 0.007
Skin Sensitization : 0.103
Carcinogencity : 0.047
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.131
Bioconcentration Factor : 0.438
IGC50 : 2.277
LC50FM : 2.744
LC50DM : 4.233
NR-AR : 0.114
NR-AR-LBD: 0.019
NR-AhR : 0.005
NR-Aromatase : 0.149
NR-ER : 0.12
NR-ER-LBD : 0.053
NR-PPAR-gamma : 0.016
SR-ARE : 0.254
SR-ATAD5 : 0.121
SR-HSE : 0.02
SR-MMP : 0.022
SR-p53 : 0.201
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 1.736
t1/2 : 0.515
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