Canonical Smiles : CC1CC2C(C2(C)C)CCC(C=C3C(=O)C(=CC3(C1)O)C)(C)O
Inchi Key : MBJUYEGZFDJHDW-WNMMSGGESA-N
IUPAC : (1R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-13-one
Pubchem ID : 102025875
Smiles : CC1=CC2(O)CC(C)CC3C(CCC(C)(O)C=C2C1=O)C3(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 318.22
Volume : 347.268
Density : 0.916
nHA : 3
nHD : 2
nRot : 0
nRing : 3
Max Ring : 15
nHet: 3
fChar : 0
nRig : 18
Flexibility : 0
Stereo Centers : 5
TPSA : 57.53
logS : -4.408
logP: 3.403
logD7.4 : 3.421
ABSORPTION
Caco-2 Permeability : -4.665
MDCK Permeability : 0.0000147945
Pgp-inhibitor : 0.383
Pgp-substrate : 0
HIA : 0.006
F20% : 0.001
F30% : 0.002
DISTRIBUTION
PPB : 0.893232
VD : 1.455
BBB Penetration : 0.996
Fu : 0.0868232
METABOLISM
CYP 1A2 inhibitor : 0.07
CYP 1A2 substrate : 0.627
CYP 2C19 inhibitor : 0.876
CYP 2C19 substrate : 0.798
CYP 2C9 inhibitor : 0.793
CYP 2C9 substrate : 0.35
CYP 2D6 inhibitor : 0.448
CYP 2D6 substrate : 0.063
CYP 3A4 inhibitor : 0.88
CYP 3A4 substrate : 0.596
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MEDICINAL CHEMISTRY
QED : 0.719
SAscore : 5.196
Fsp : 0.75
MCE-18 : 61.714
NPscore : 2.259
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.517
DILI : 0.065
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.071
FDAMDD : 0.919
Skin Sensitization : 0.791
Carcinogencity : 0.498
Eye Corrosion : 0.004
Eye Irritation : 0.147
Respiratory Toxicity : 0.955
Bioconcentration Factor : 0.923
IGC50 : 3.671
LC50FM : 4.343
LC50DM : 4.291
NR-AR : 0.034
NR-AR-LBD: 0.006
NR-AhR : 0.056
NR-Aromatase : 0.826
NR-ER : 0.317
NR-ER-LBD : 0.744
NR-PPAR-gamma : 0.006
SR-ARE : 0.566
SR-ATAD5 : 0.013
SR-HSE : 0.05
SR-MMP : 0.94
SR-p53 : 0.424
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.343
t1/2 : 0.088
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