Canonical Smiles : CC1(CCC23CC1CC2CC(C4C3(CCCC4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)O
Inchi Key : GXCQICDRLAVBPY-BDHNHABWSA-N
IUPAC : (1S,2S,6R,7R,8R,10R,12R,13R)-8-benzoyloxy-13-hydroxy-2,6,13-trimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid
Pubchem ID : 11385155
Smiles : CC1(O)CCC23CC1CC2CC(OC(=O)c1ccccc1)C1C(C)(C(=O)O)CCCC13C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 440.26
Volume : 463.535
Density : 0.95
nHA : 5
nHD : 2
nRot : 4
nRing : 5
Max Ring : 15
nHet: 5
fChar : 0
nRig : 27
Flexibility : 0.148
Stereo Centers : 8
TPSA : 83.83
logS : -4.84
logP: 4.14
logD7.4 : 4.772
ABSORPTION
Caco-2 Permeability : -5.154
MDCK Permeability : 0.0000185248
Pgp-inhibitor : 0.113
Pgp-substrate : 0
HIA : 0.007
F20% : 0.01
F30% : 0.022
DISTRIBUTION
PPB : 0.990132
VD : 0.659
BBB Penetration : 0.056
Fu : 0.0219547
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.371
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.866
CYP 2C9 inhibitor : 0.198
CYP 2C9 substrate : 0.66
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.104
CYP 3A4 inhibitor : 0.29
CYP 3A4 substrate : 0.196
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MEDICINAL CHEMISTRY
QED : 0.641
SAscore : 5.61
Fsp : 0.704
MCE-18 : 159.652
NPscore : 2.432
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.194
DILI : 0.021
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.078
FDAMDD : 0.085
Skin Sensitization : 0.16
Carcinogencity : 0.054
Eye Corrosion : 0.003
Eye Irritation : 0.069
Respiratory Toxicity : 0.081
Bioconcentration Factor : 0.422
IGC50 : 4.629
LC50FM : 4.64
LC50DM : 5.016
NR-AR : 0.099
NR-AR-LBD: 0.045
NR-AhR : 0.005
NR-Aromatase : 0.895
NR-ER : 0.228
NR-ER-LBD : 0.269
NR-PPAR-gamma : 0.959
SR-ARE : 0.189
SR-ATAD5 : 0.011
SR-HSE : 0.135
SR-MMP : 0.914
SR-p53 : 0.076
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.502
t1/2 : 0.239
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