Canonical Smiles : CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C
Inchi Key : IWTJDVBNIUPPPB-UHFFFAOYSA-N
IUPAC : [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
Pubchem ID : 13747834
Smiles : CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 652.62
Volume : 764.957
Density : 0.853
nHA : 2
nHD : 0
nRot : 22
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 21
Flexibility : 1.048
Stereo Centers : 9
TPSA : 26.3
logS : -8.265
logP: 13.29
logD7.4 : 7.848
ABSORPTION
Caco-2 Permeability : -4.923
MDCK Permeability : 0.00000479947
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.002
F20% : 0.009
F30% : 0.95
DISTRIBUTION
PPB : 1.018
VD : 4.28
BBB Penetration : 0.135
Fu : 0.00524709
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.167
CYP 2C19 inhibitor : 0.053
CYP 2C19 substrate : 0.395
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.907
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.042
CYP 3A4 inhibitor : 0.164
CYP 3A4 substrate : 0.302
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MEDICINAL CHEMISTRY
QED : 0.07
SAscore : 4.614
Fsp : 0.933
MCE-18 : 65.655
NPscore : 1.743
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 : 0.276
H-HT : 0.184
DILI : 0.428
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.733
Skin Sensitization : 0.949
Carcinogencity : 0.018
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.437
Bioconcentration Factor : 1.154
IGC50 : 6.351
LC50FM : 3.237
LC50DM : 6.635
NR-AR : 0.01
NR-AR-LBD: 0.005
NR-AhR : 0
NR-Aromatase : 0.236
NR-ER : 0.299
NR-ER-LBD : 0.754
NR-PPAR-gamma : 0.053
SR-ARE : 0.149
SR-ATAD5 : 0
SR-HSE : 0.075
SR-MMP : 0.055
SR-p53 : 0.003
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 : 6.67
t1/2 : 0.001
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