Canonical Smiles : CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)O)O)O
Inchi Key : LCAZOMIGFDQMNC-FORWCCJISA-N
IUPAC : (1R,8S,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
Pubchem ID : 13966122
Smiles : CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 346.18
Volume : 353.656
Density : 0.979
nHA : 5
nHD : 3
nRot : 1
nRing : 4
Max Ring : 11
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 4
TPSA : 86.99
logS : -3.962
logP: 3.702
logD7.4 : 2.726
ABSORPTION
Caco-2 Permeability : -4.727
MDCK Permeability : 0.0000234607
Pgp-inhibitor : 0.005
Pgp-substrate : 0.013
HIA : 0.018
F20% : 0.017
F30% : 0.014
DISTRIBUTION
PPB : 0.970007
VD : 1.437
BBB Penetration : 0.739
Fu : 0.0247868
METABOLISM
CYP 1A2 inhibitor : 0.042
CYP 1A2 substrate : 0.792
CYP 2C19 inhibitor : 0.121
CYP 2C19 substrate : 0.862
CYP 2C9 inhibitor : 0.328
CYP 2C9 substrate : 0.852
CYP 2D6 inhibitor : 0.142
CYP 2D6 substrate : 0.295
CYP 3A4 inhibitor : 0.201
CYP 3A4 substrate : 0.523
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MEDICINAL CHEMISTRY
QED : 0.537
SAscore : 5.048
Fsp : 0.65
MCE-18 : 97.576
NPscore : 2.719
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.315
DILI : 0.067
AMES Toxicity : 0.073
Rat Oral Acute Toxicity : 0.484
FDAMDD : 0.194
Skin Sensitization : 0.544
Carcinogencity : 0.06
Eye Corrosion : 0.003
Eye Irritation : 0.239
Respiratory Toxicity : 0.406
Bioconcentration Factor : 1.217
IGC50 : 4.567
LC50FM : 4.511
LC50DM : 6.12
NR-AR : 0.012
NR-AR-LBD: 0.007
NR-AhR : 0.489
NR-Aromatase : 0.924
NR-ER : 0.105
NR-ER-LBD : 0.432
NR-PPAR-gamma : 0.956
SR-ARE : 0.74
SR-ATAD5 : 0.185
SR-HSE : 0.894
SR-MMP : 0.94
SR-p53 : 0.924
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.502
t1/2 : 0.156
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