Canonical Smiles : Cc(C)C1=C(C(=C2C(=C1)C3Cc4C2(Cccc4(C)C)C(=O)O3)O)O
Inchi Key : Xusygbphqbwgad-Pjsuukdqsa-N
IUPAC : (1R,8S,10S)-3,4-Dihydroxy-11,11-Dimethyl-5-Propan-2-Yl-16-Oxatetracyclo[6.6.2.01,10.02,7]Hexadeca-2,4,6-Trien-15-One
Pubchem ID : 442009
Smiles : CC(C)c1cc2c(c(O)c1O)C13CCCC(C)(C)C1CC2OC3=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.18
Volume : 344.865
Density : 0.957
nHA : 4
nHD : 2
nRot : 1
nRing : 5
Max Ring : 0
nHet: 4
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 3
TPSA : 66.76
logS : -4.307
logP: 4.18
logD7.4 : 3.669
ABSORPTION
Caco-2 Permeability : -4.687
MDCK Permeability : 0.0000232072
Pgp-inhibitor : 0.052
Pgp-substrate : 0.001
HIA : 0.009
F20% : 0.024
F30% : 0.203
DISTRIBUTION
PPB : 0.988886
VD : 2.439
BBB Penetration : 0.381
Fu : 0.0115328
METABOLISM
CYP 1A2 inhibitor : 0.074
CYP 1A2 substrate : 0.827
CYP 2C19 inhibitor : 0.484
CYP 2C19 substrate : 0.889
CYP 2C9 inhibitor : 0.593
CYP 2C9 substrate : 0.968
CYP 2D6 inhibitor : 0.057
CYP 2D6 substrate : 0.43
CYP 3A4 inhibitor : 0.329
CYP 3A4 substrate : 0.575
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MEDICINAL CHEMISTRY
QED : 0.595
SAscore : 5.256
Fsp : 0.65
MCE-18 : 121.091
NPscore : 2.67
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.208
DILI : 0.04
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.862
FDAMDD : 0.756
Skin Sensitization : 0.671
Carcinogencity : 0.098
Eye Corrosion : 0.003
Eye Irritation : 0.854
Respiratory Toxicity : 0.929
Bioconcentration Factor : 1.986
IGC50 : 5.002
LC50FM : 6.398
LC50DM : 6.293
NR-AR : 0.06
NR-AR-LBD: 0.018
NR-AhR : 0.57
NR-Aromatase : 0.932
NR-ER : 0.437
NR-ER-LBD : 0.793
NR-PPAR-gamma : 0.979
SR-ARE : 0.844
SR-ATAD5 : 0.057
SR-HSE : 0.925
SR-MMP : 0.956
SR-p53 : 0.94
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.069
t1/2 : 0.142
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