Canonical Smiles : Cc(=Cccc1=C2C(Cc3(C(C2O)O3)C)Oc1=O)C
Inchi Key : Tvgbymmwmjghsy-Gzcfxphusa-N
IUPAC : (1Ar,2As,6S,6As)-6-Hydroxy-1A-Methyl-5-(4-Methylpent-3-Enyl)-2,2A,6,6A-Tetrahydrooxireno[2,3-F][1]Benzofuran-4-One
Pubchem ID : 11821485
Smiles : CC(C)=CCCc1c(O)oc2c1C(O)C1OC1(C)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 264.14
Volume : 269.578
Density : 0.98
nHA : 4
nHD : 2
nRot : 3
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 13
Flexibility : 0.231
Stereo Centers : 3
TPSA : 66.13
logS : -3.013
logP: 3.107
logD7.4 : 2.594
ABSORPTION
Caco-2 Permeability : -4.855
MDCK Permeability : 0.0000138747
Pgp-inhibitor : 0.004
Pgp-substrate : 0.482
HIA : 0.031
F20% : 0.006
F30% : 0.078
DISTRIBUTION
PPB : 0.924885
VD : 2.264
BBB Penetration : 0.415
Fu : 0.0708111
METABOLISM
CYP 1A2 inhibitor : 0.05
CYP 1A2 substrate : 0.249
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.804
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.641
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.411
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.146
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MEDICINAL CHEMISTRY
QED : 0.65
SAscore : 4.653
Fsp : 0.6
MCE-18 : 63.333
NPscore : 2.553
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.872
DILI : 0.692
AMES Toxicity : 0.06
Rat Oral Acute Toxicity : 0.703
FDAMDD : 0.029
Skin Sensitization : 0.326
Carcinogencity : 0.648
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.913
Bioconcentration Factor : 0.654
IGC50 : 2.333
LC50FM : 3.586
LC50DM : 5.135
NR-AR : 0.011
NR-AR-LBD: 0.011
NR-AhR : 0.076
NR-Aromatase : 0.856
NR-ER : 0.092
NR-ER-LBD : 0.35
NR-PPAR-gamma : 0.732
SR-ARE : 0.163
SR-ATAD5 : 0.009
SR-HSE : 0.144
SR-MMP : 0.63
SR-p53 : 0.6
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.496
t1/2 : 0.579
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