OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Elengin


Physiochemical Properties
Molecular Weight 1401.5 nRot 15
Heavy Atom Molecular Weight 1296.67 nRig 63
Exact Molecular Weight 1400.65 nRing 11
Solubility: LogS -2.355 nHRing 6
Solubility: LogP -0.338 No. of Aliphatic Rings 11
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 201 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 97 No. of Aromatic Carbocycles 0
nHetero 33 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 104 No. of Saturated Hetero Cycles 6
No. of Carbon atom 64 No. of Saturated Rings 10
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 33 No. of Arom Bond 0
nHA 33 APOL 202.692
nHD 20 BPOL 126.034
Medicinal Chemistry Properties
QED 0.041
Synth 7.968
Natural Product Likeliness 2.032
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.995
HIA 1
CACO-2 -6.512
Distribution
MDCK 0.000684229
BBB 0.306
PPB 0.449104
VDSS -0.354
Metabolism
FU 0.259231
CYP1A2-inh 0
CYP1A2-sub 0.026
CYP2c19-inh 0
CYP2c19-sub 0.055
CYP2c9-inh 0
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.023
CYP3a4-inh 0.032
CYP3a4-sub 0
Excretion
CL -0.994
T12 0.773
Toxicity
hERG 0.162
Ames 0.052
ROA 0.061
SkinSen 0.164
Carcinogencity 0.012
EI 0.007
Respiratory 0.128
NR-Aromatase 0.617
Antiviral Prediction
Antiviral Yes
Prediction 0.8137
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