| Sl. No. |
Plant Name |
Plant List having: (-)-(5R, 6R, 7S, 9R, 10S)-cadinan-3-ene-6, 7-diol | 1 | Eupatorium adenophorum |
|
Details of : (-)-(5R, 6R, 7S, 9R, 10S)-cadinan-3-ene-6, 7-diol
Canonical Smiles : CC1CC(C(C2C1CCC(=C2)C)(C(C)C)O)O
Inchi Key : ZGSRWTHKVMRAML-CAEXGNQWSA-N
IUPAC : (1R,2S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalene-1,2-diol
Pubchem ID : 25016670
Smiles : CC1=CC2C(CC1)C(C)CC(O)C2(O)C(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 238.19
Volume : 265.827
Density : 0.896
nHA : 2
nHD : 2
nRot : 1
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 5
TPSA : 40.46
logS : -3.727
logP: 3.66
logD7.4 : 3.166
ABSORPTION
Caco-2 Permeability : -4.419
MDCK Permeability : 0.0000213446
Pgp-inhibitor : 0
Pgp-substrate : 0.009
HIA : 0.012
F20% : 0.077
F30% : 0.138
DISTRIBUTION
PPB : 0.936711
VD : 1.152
BBB Penetration : 0.955
Fu : 0.0510086
METABOLISM
CYP 1A2 inhibitor : 0.194
CYP 1A2 substrate : 0.297
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.905
CYP 2C9 inhibitor : 0.064
CYP 2C9 substrate : 0.609
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.341
CYP 3A4 inhibitor : 0.068
CYP 3A4 substrate : 0.316
|
|
MEDICINAL CHEMISTRY
QED : 0.69
SAscore : 4.554
Fsp : 0.867
MCE-18 : 38.571
NPscore : 2.992
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 : 0.05
H-HT : 0.878
DILI : 0.218
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.403
FDAMDD : 0.05
Skin Sensitization : 0.037
Carcinogencity : 0.035
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.833
Bioconcentration Factor : 1.705
IGC50 : 3.436
LC50FM : 4.279
LC50DM : 5.703
NR-AR : 0.008
NR-AR-LBD: 0.003
NR-AhR : 0.008
NR-Aromatase : 0.003
NR-ER : 0.273
NR-ER-LBD : 0.681
NR-PPAR-gamma : 0.003
SR-ARE : 0.024
SR-ATAD5 : 0.003
SR-HSE : 0.247
SR-MMP : 0.782
SR-p53 : 0.005
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 : 10.688
t1/2 : 0.078
|
|