Canonical Smiles : Cc1C2Cc(C(=C)Ccc(C(=Cc2Oc1=O)C)O)O
Inchi Key : Vrolysqpobjaox-Xbydqymbsa-N
IUPAC : (3S,3As,5S,9S,10Z,11As)-5,9-Dihydroxy-3,10-Dimethyl-6-Methylidene-3,3A,4,5,7,8,9,11A-Octahydrocyclodeca[B]Furan-2-One
Pubchem ID : 101287065
Smiles : C=C1CCC(O)C(C)=CC2OC(=O)C(C)C2CC1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 266.15
Volume : 278.135
Density : 0.957
nHA : 4
nHD : 2
nRot : 0
nRing : 2
Max Ring : 13
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 5
TPSA : 66.76
logS : -1.783
logP: 0.806
logD7.4 : 1.117
ABSORPTION
Caco-2 Permeability : -4.702
MDCK Permeability : 0.000125071
Pgp-inhibitor : 0
Pgp-substrate : 0.06
HIA : 0.478
F20% : 0.128
F30% : 0.361
DISTRIBUTION
PPB : 0.430374
VD : 1.03
BBB Penetration : 0.798
Fu : 0.625729
METABOLISM
CYP 1A2 inhibitor : 0.044
CYP 1A2 substrate : 0.158
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.516
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.293
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.333
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.274
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MEDICINAL CHEMISTRY
QED : 0.516
SAscore : 5.026
Fsp : 0.667
MCE-18 : 36.96
NPscore : 3.156
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.848
DILI : 0.576
AMES Toxicity : 0.035
Rat Oral Acute Toxicity : 0.236
FDAMDD : 0.576
Skin Sensitization : 0.032
Carcinogencity : 0.163
Eye Corrosion : 0.003
Eye Irritation : 0.022
Respiratory Toxicity : 0.554
Bioconcentration Factor : 0.905
IGC50 : 2.933
LC50FM : 5.18
LC50DM : 6.558
NR-AR : 0.658
NR-AR-LBD: 0.051
NR-AhR : 0.006
NR-Aromatase : 0.009
NR-ER : 0.314
NR-ER-LBD : 0.171
NR-PPAR-gamma : 0.05
SR-ARE : 0.078
SR-ATAD5 : 0.013
SR-HSE : 0.035
SR-MMP : 0.027
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.488
t1/2 : 0.27
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