Canonical Smiles : CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O)C
Inchi Key : LWTDZKXXJRRKDG-KXBFYZLASA-N
IUPAC : (2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol
Pubchem ID : 91572
Smiles : CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 322.12
Volume : 328.4
Density : 0.981
nHA : 4
nHD : 1
nRot : 0
nRing : 5
Max Ring : 21
nHet: 4
fChar : 0
nRig : 25
Flexibility : 0
Stereo Centers : 2
TPSA : 47.92
logS : -3.216
logP: 4.494
logD7.4 : 4.523
ABSORPTION
Caco-2 Permeability : -4.893
MDCK Permeability : 0.000014147
Pgp-inhibitor : 0.846
Pgp-substrate : 0
HIA : 0.017
F20% : 0.002
F30% : 0.003
DISTRIBUTION
PPB : 0.996104
VD : 1.421
BBB Penetration : 0.075
Fu : 0.00687185
METABOLISM
CYP 1A2 inhibitor : 0.83
CYP 1A2 substrate : 0.849
CYP 2C19 inhibitor : 0.948
CYP 2C19 substrate : 0.786
CYP 2C9 inhibitor : 0.891
CYP 2C9 substrate : 0.951
CYP 2D6 inhibitor : 0.951
CYP 2D6 substrate : 0.9
CYP 3A4 inhibitor : 0.853
CYP 3A4 substrate : 0.622
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MEDICINAL CHEMISTRY
QED : 0.79
SAscore : 3.771
Fsp : 0.3
MCE-18 : 89.308
NPscore : 2.953
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.545
H-HT : 0.831
DILI : 0.166
AMES Toxicity : 0.594
Rat Oral Acute Toxicity : 0.414
FDAMDD : 0.86
Skin Sensitization : 0.841
Carcinogencity : 0.847
Eye Corrosion : 0.003
Eye Irritation : 0.15
Respiratory Toxicity : 0.793
Bioconcentration Factor : 2.476
IGC50 : 4.876
LC50FM : 6.901
LC50DM : 6.876
NR-AR : 0.007
NR-AR-LBD: 0.417
NR-AhR : 0.953
NR-Aromatase : 0.927
NR-ER : 0.483
NR-ER-LBD : 0.912
NR-PPAR-gamma : 0.952
SR-ARE : 0.902
SR-ATAD5 : 0.503
SR-HSE : 0.925
SR-MMP : 0.965
SR-p53 : 0.934
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.713
t1/2 : 0.144
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