Canonical Smiles : Cc(Co)C1Cc2C3(Cc4(C1(C2(C(O4)C5C3Ccc5(C)O)O)C)O)C
Inchi Key : Rzcwuzmnogomna-Uhfffaoysa-N
IUPAC : 11-(1-Hydroxypropan-2-Yl)-3,7,10-Trimethyl-15-Oxapentacyclo[7.5.1.02,6.07,13.010,14]Pentadecane-3,9,14-Triol
Pubchem ID : 75144797
Smiles : CC(CO)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 352.22
Volume : 355.645
Density : 0.99
nHA : 5
nHD : 4
nRot : 2
nRing : 5
Max Ring : 10
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.105
Stereo Centers : 11
TPSA : 90.15
logS : -3.065
logP: 1.612
logD7.4 : 1.123
ABSORPTION
Caco-2 Permeability : -5.019
MDCK Permeability : 0.0000586031
Pgp-inhibitor : 0.035
Pgp-substrate : 0.002
HIA : 0.171
F20% : 0.022
F30% : 0.037
DISTRIBUTION
PPB : 0.46951
VD : 1.134
BBB Penetration : 0.981
Fu : 0.519544
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.869
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.862
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.082
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.182
CYP 3A4 inhibitor : 0.118
CYP 3A4 substrate : 0.513
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MEDICINAL CHEMISTRY
QED : 0.601
SAscore : 6.738
Fsp : 1
MCE-18 : 97.2
NPscore : 2.826
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.049
H-HT : 0.348
DILI : 0.034
AMES Toxicity : 0.046
Rat Oral Acute Toxicity : 0.923
FDAMDD : 0.316
Skin Sensitization : 0.13
Carcinogencity : 0.036
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.469
Bioconcentration Factor : 0.588
IGC50 : 2.086
LC50FM : 2.404
LC50DM : 4.729
NR-AR : 0.031
NR-AR-LBD: 0.055
NR-AhR : 0.001
NR-Aromatase : 0.882
NR-ER : 0.123
NR-ER-LBD : 0.021
NR-PPAR-gamma : 0.005
SR-ARE : 0.037
SR-ATAD5 : 0.062
SR-HSE : 0.083
SR-MMP : 0.93
SR-p53 : 0.894
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 11.674
t1/2 : 0.115
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