Canonical Smiles : C=C1C2Ccc(=Cccc(=Cc2Oc1=O)Co)Co
Inchi Key : Pazyhlohsaaekm-Vyjzxlqcsa-N
IUPAC : (3As,6E,10E,11Ar)-6,10-Bis(Hydroxymethyl)-3-Methylidene-3A,4,5,8,9,11A-Hexahydrocyclodeca[B]Furan-2-One
Pubchem ID : 10825511
Smiles : C=C1C(=O)OC2C=C(CO)CCC=C(CO)CCC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 264.14
Volume : 275.498
Density : 0.959
nHA : 4
nHD : 2
nRot : 2
nRing : 2
Max Ring : 13
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.125
Stereo Centers : 2
TPSA : 66.76
logS : -2.334
logP: 0.672
logD7.4 : 1.098
ABSORPTION
Caco-2 Permeability : -4.638
MDCK Permeability : 0.0000506917
Pgp-inhibitor : 0.452
Pgp-substrate : 0
HIA : 0.01
F20% : 0.992
F30% : 0.993
DISTRIBUTION
PPB : 0.703473
VD : 0.973
BBB Penetration : 0.408
Fu : 0.193848
METABOLISM
CYP 1A2 inhibitor : 0.191
CYP 1A2 substrate : 0.088
CYP 2C19 inhibitor : 0.037
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.059
CYP 2C9 substrate : 0.07
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.155
CYP 3A4 inhibitor : 0.126
CYP 3A4 substrate : 0.198
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MEDICINAL CHEMISTRY
QED : 0.45
SAscore : 4.5
Fsp : 0.533
MCE-18 : 30.261
NPscore : 3.004
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.081
DILI : 0.95
AMES Toxicity : 0.318
Rat Oral Acute Toxicity : 0.841
FDAMDD : 0.891
Skin Sensitization : 0.679
Carcinogencity : 0.88
Eye Corrosion : 0.004
Eye Irritation : 0.464
Respiratory Toxicity : 0.967
Bioconcentration Factor : 0.48
IGC50 : 3.294
LC50FM : 6.225
LC50DM : 5.078
NR-AR : 0.045
NR-AR-LBD: 0.605
NR-AhR : 0.055
NR-Aromatase : 0.577
NR-ER : 0.11
NR-ER-LBD : 0.155
NR-PPAR-gamma : 0.265
SR-ARE : 0.731
SR-ATAD5 : 0.011
SR-HSE : 0.894
SR-MMP : 0.246
SR-p53 : 0.598
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.43
t1/2 : 0.822
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