Canonical Smiles : CC(C)C1=C(C(=C2C(=C1)C3C(C4C2(CCCC4(C)C)C(=O)O3)O)O)O
Inchi Key : UXVPWKDITRJELA-CLWJZODNSA-N
IUPAC : (1R,8R,9R,10S)-3,4,9-trihydroxy-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 : 13820511
Smiles : CC(C)c1cc2c(c(O)c1O)C13CCCC(C)(C)C1C(O)C2OC3=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 346.18
Volume : 353.656
Density : 0.979
nHA : 5
nHD : 3
nRot : 1
nRing : 5
Max Ring : 0
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 4
TPSA : 86.99
logS : -3.893
logP: 3.495
logD7.4 : 3.003
ABSORPTION
Caco-2 Permeability : -4.758
MDCK Permeability : 0.0000233237
Pgp-inhibitor : 0.005
Pgp-substrate : 0.01
HIA : 0.016
F20% : 0.008
F30% : 0.026
DISTRIBUTION
PPB : 0.978015
VD : 1.395
BBB Penetration : 0.664
Fu : 0.0225546
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.792
CYP 2C19 inhibitor : 0.075
CYP 2C19 substrate : 0.866
CYP 2C9 inhibitor : 0.397
CYP 2C9 substrate : 0.931
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.255
CYP 3A4 inhibitor : 0.256
CYP 3A4 substrate : 0.538
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MEDICINAL CHEMISTRY
QED : 0.537
SAscore : 5.539
Fsp : 0.65
MCE-18 : 125.576
NPscore : 2.714
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.246
DILI : 0.113
AMES Toxicity : 0.079
Rat Oral Acute Toxicity : 0.827
FDAMDD : 0.091
Skin Sensitization : 0.467
Carcinogencity : 0.067
Eye Corrosion : 0.003
Eye Irritation : 0.332
Respiratory Toxicity : 0.427
Bioconcentration Factor : 1.325
IGC50 : 4.707
LC50FM : 5.199
LC50DM : 6.165
NR-AR : 0.005
NR-AR-LBD: 0.006
NR-AhR : 0.493
NR-Aromatase : 0.941
NR-ER : 0.086
NR-ER-LBD : 0.426
NR-PPAR-gamma : 0.962
SR-ARE : 0.749
SR-ATAD5 : 0.071
SR-HSE : 0.896
SR-MMP : 0.946
SR-p53 : 0.915
Acute/Aquatic Toxicity Rule : 3
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 : 5.117
t1/2 : 0.137
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