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Plant List having: 9,19-Cyclolanost-23-ene-3,25-diol | 1 | Lantana camara |
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Details of : 9,19-Cyclolanost-23-ene-3,25-diol
Canonical Smiles : CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Inchi Key : JSPGKOBNHWTKNT-HIEMMNDMSA-N
IUPAC : (1S,3R,8S,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Pubchem ID : 129681941
Smiles : CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 442.38
Volume : 499.598
Density : 0.885
nHA : 2
nHD : 2
nRot : 4
nRing : 5
Max Ring : 18
nHet: 2
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 9
TPSA : 40.46
logS : -5.075
logP: 5.822
logD7.4 : 4.761
ABSORPTION
Caco-2 Permeability : -4.879
MDCK Permeability : 0.0000103243
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.038
F20% : 0.002
F30% : 0.867
DISTRIBUTION
PPB : 1.00095
VD : 1.35
BBB Penetration : 0.345
Fu : 0.0241289
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.301
CYP 2C19 inhibitor : 0.056
CYP 2C19 substrate : 0.933
CYP 2C9 inhibitor : 0.12
CYP 2C9 substrate : 0.616
CYP 2D6 inhibitor : 0.078
CYP 2D6 substrate : 0.661
CYP 3A4 inhibitor : 0.38
CYP 3A4 substrate : 0.327
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MEDICINAL CHEMISTRY
QED : 0.454
SAscore : 5.599
Fsp : 0.933
MCE-18 : 137.586
NPscore : 3.396
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.168
DILI : 0.009
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.056
FDAMDD : 0.802
Skin Sensitization : 0.404
Carcinogencity : 0.022
Eye Corrosion : 0.003
Eye Irritation : 0.066
Respiratory Toxicity : 0.66
Bioconcentration Factor : 3.356
IGC50 : 5.057
LC50FM : 6.002
LC50DM : 6.12
NR-AR : 0.004
NR-AR-LBD: 0.082
NR-AhR : 0
NR-Aromatase : 0.729
NR-ER : 0.382
NR-ER-LBD : 0.855
NR-PPAR-gamma : 0.119
SR-ARE : 0.233
SR-ATAD5 : 0.003
SR-HSE : 0.064
SR-MMP : 0.965
SR-p53 : 0.017
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 : 9.464
t1/2 : 0.017
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