Canonical Smiles : CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C
Inchi Key : BWXDHBQGBNPJMN-VBHWJLTNSA-N
IUPAC : [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate
Pubchem ID : 161739
Smiles : C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C5CCC43C)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 664.62
Volume : 773.697
Density : 0.859
nHA : 2
nHD : 0
nRot : 17
nRing : 5
Max Ring : 21
nHet: 2
fChar : 0
nRig : 27
Flexibility : 0.63
Stereo Centers : 10
TPSA : 26.3
logS : -8.057
logP: 13.035
logD7.4 : 7.083
ABSORPTION
Caco-2 Permeability : -5.155
MDCK Permeability : 0.00000346423
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.414
F30% : 0.996
DISTRIBUTION
PPB : 1.0174
VD : 4.093
BBB Penetration : 0.275
Fu : 0.00904915
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.182
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.917
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.834
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.138
CYP 3A4 inhibitor : 0.167
CYP 3A4 substrate : 0.233
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MEDICINAL CHEMISTRY
QED : 0.093
SAscore : 4.825
Fsp : 0.935
MCE-18 : 93.933
NPscore : 2.106
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.211
H-HT : 0.2
DILI : 0.053
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.079
FDAMDD : 0.809
Skin Sensitization : 0.934
Carcinogencity : 0.003
Eye Corrosion : 0.003
Eye Irritation : 0.11
Respiratory Toxicity : 0.361
Bioconcentration Factor : 1.103
IGC50 : 6.784
LC50FM : 6.806
LC50DM : 7.062
NR-AR : 0.005
NR-AR-LBD: 0.024
NR-AhR : 0
NR-Aromatase : 0.263
NR-ER : 0.34
NR-ER-LBD : 0.644
NR-PPAR-gamma : 0.037
SR-ARE : 0.078
SR-ATAD5 : 0
SR-HSE : 0.105
SR-MMP : 0.05
SR-p53 : 0.001
Acute/Aquatic Toxicity Rule : 0
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 : 6.083
t1/2 : 0.001
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