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Plant Name |
Plant List having: Eudesma-4(15),7-dien-1-β-ol | 1 | Laggera crispata |
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Details of : Eudesma-4(15),7-dien-1-β-ol
Canonical Smiles : CC(C)C1=CCC2(C(CCC(=C)C2C1)O)C
Inchi Key : FGPDTARJOXRWJD-JVIGXAJISA-N
IUPAC : (1R,8aR)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-ol
Pubchem ID : 6429131
Smiles : C=C1CCC(O)C2(C)CC=C(C(C)C)CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 254.401
Density : 0.865
nHA : 1
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 3
TPSA : 20.23
logS : -3.708
logP: 3.804
logD7.4 : 3.772
ABSORPTION
Caco-2 Permeability : -4.392
MDCK Permeability : 0.0000167556
Pgp-inhibitor : 0.015
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.974
F30% : 0.955
DISTRIBUTION
PPB : 0.831113
VD : 1.309
BBB Penetration : 0.954
Fu : 0.102443
METABOLISM
CYP 1A2 inhibitor : 0.132
CYP 1A2 substrate : 0.367
CYP 2C19 inhibitor : 0.031
CYP 2C19 substrate : 0.839
CYP 2C9 inhibitor : 0.077
CYP 2C9 substrate : 0.453
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.746
CYP 3A4 inhibitor : 0.062
CYP 3A4 substrate : 0.282
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MEDICINAL CHEMISTRY
QED : 0.668
SAscore : 4.263
Fsp : 0.733
MCE-18 : 35.538
NPscore : 3.321
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.062
DILI : 0.178
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.308
FDAMDD : 0.328
Skin Sensitization : 0.026
Carcinogencity : 0.781
Eye Corrosion : 0.003
Eye Irritation : 0.044
Respiratory Toxicity : 0.479
Bioconcentration Factor : 2.724
IGC50 : 3.905
LC50FM : 5.404
LC50DM : 5.584
NR-AR : 0.04
NR-AR-LBD: 0.003
NR-AhR : 0.002
NR-Aromatase : 0.008
NR-ER : 0.142
NR-ER-LBD : 0.421
NR-PPAR-gamma : 0.008
SR-ARE : 0.034
SR-ATAD5 : 0.006
SR-HSE : 0.05
SR-MMP : 0.201
SR-p53 : 0.012
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 : 12.759
t1/2 : 0.126
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