Canonical Smiles : CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=C)CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C)C
Inchi Key : DXQGVZZURAURRK-UHFFFAOYSA-N
IUPAC : (4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) hexadecanoate
Pubchem ID : 14055766
Smiles : C=C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C5CCC43C)C2C1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 664.62
Volume : 773.697
Density : 0.859
nHA : 2
nHD : 0
nRot : 16
nRing : 5
Max Ring : 22
nHet: 2
fChar : 0
nRig : 28
Flexibility : 0.571
Stereo Centers : 10
TPSA : 26.3
logS : -8.027
logP: 12.878
logD7.4 : 7.134
ABSORPTION
Caco-2 Permeability : -5.134
MDCK Permeability : 0.00000348837
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.352
F30% : 0.993
DISTRIBUTION
PPB : 1.01075
VD : 3.412
BBB Penetration : 0.248
Fu : 0.0105075
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.182
CYP 2C19 inhibitor : 0.055
CYP 2C19 substrate : 0.882
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.783
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.129
CYP 3A4 inhibitor : 0.181
CYP 3A4 substrate : 0.231
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MEDICINAL CHEMISTRY
QED : 0.099
SAscore : 4.937
Fsp : 0.935
MCE-18 : 93.933
NPscore : 2.212
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 : 0.069
H-HT : 0.159
DILI : 0.076
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.14
FDAMDD : 0.767
Skin Sensitization : 0.915
Carcinogencity : 0.003
Eye Corrosion : 0.003
Eye Irritation : 0.222
Respiratory Toxicity : 0.366
Bioconcentration Factor : 1.142
IGC50 : 6.838
LC50FM : 7.449
LC50DM : 6.895
NR-AR : 0.002
NR-AR-LBD: 0.028
NR-AhR : 0
NR-Aromatase : 0.262
NR-ER : 0.344
NR-ER-LBD : 0.676
NR-PPAR-gamma : 0.059
SR-ARE : 0.084
SR-ATAD5 : 0
SR-HSE : 0.08
SR-MMP : 0.038
SR-p53 : 0
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 : 5.942
t1/2 : 0.001
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