Canonical Smiles : CC1(C2CCC34CC(CCC3C2(CCC1=O)C)C(C4)(CO)O)C
Inchi Key : MPDUJZZNNBJFAB-JHSPYMOQSA-N
IUPAC : (1S,4R,9R,10S,13S,14R)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
Pubchem ID : 12016376
Smiles : CC1(C)C(=O)CCC2(C)C3CCC4CC3(CCC12)CC4(O)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 320.24
Volume : 343.985
Density : 0.931
nHA : 3
nHD : 2
nRot : 1
nRing : 4
Max Ring : 15
nHet: 3
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 6
TPSA : 57.53
logS : -2.892
logP: 2.757
logD7.4 : 2.376
ABSORPTION
Caco-2 Permeability : -5.019
MDCK Permeability : 0.0000172361
Pgp-inhibitor : 0.49
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.006
F30% : 0.943
DISTRIBUTION
PPB : 0.858335
VD : 1.136
BBB Penetration : 0.937
Fu : 0.116523
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.663
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.859
CYP 2C9 inhibitor : 0.114
CYP 2C9 substrate : 0.607
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.584
CYP 3A4 inhibitor : 0.528
CYP 3A4 substrate : 0.131
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MEDICINAL CHEMISTRY
QED : 0.779
SAscore : 5.588
Fsp : 0.95
MCE-18 : 105.538
NPscore : 3.643
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 : 0.007
H-HT : 0.545
DILI : 0.033
AMES Toxicity : 0.031
Rat Oral Acute Toxicity : 0.087
FDAMDD : 0.737
Skin Sensitization : 0.027
Carcinogencity : 0.073
Eye Corrosion : 0.003
Eye Irritation : 0.07
Respiratory Toxicity : 0.963
Bioconcentration Factor : 0.688
IGC50 : 3.796
LC50FM : 3.808
LC50DM : 4.193
NR-AR : 0.14
NR-AR-LBD: 0.021
NR-AhR : 0.003
NR-Aromatase : 0.867
NR-ER : 0.107
NR-ER-LBD : 0.141
NR-PPAR-gamma : 0.044
SR-ARE : 0.084
SR-ATAD5 : 0.026
SR-HSE : 0.04
SR-MMP : 0.883
SR-p53 : 0.461
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 : 12.494
t1/2 : 0.406
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