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

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Chemoinformaics analysis of Elephantin


Physiochemical Properties
Molecular Weight 374.389 nRot 2
Heavy Atom Molecular Weight 352.213 nRig 25
Exact Molecular Weight 374.137 nRing 4
Solubility: LogS -4.125 nHRing 3
Solubility: LogP 2.86 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 53.6834
nHD 0 BPOL 31.6186
Medicinal Chemistry Properties
QED 0.811
Synth 3.03
Natural Product Likeliness 0.757
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.03
Pgp-sub 0.201
HIA 0.002
CACO-2 -4.892
Distribution
MDCK 0.000025
BBB 0.994
PPB 0.825486
VDSS 2.005
Metabolism
FU 0.0847847
CYP1A2-inh 0.822
CYP1A2-sub 0.933
CYP2c19-inh 0.558
CYP2c19-sub 0.936
CYP2c9-inh 0.032
CYP2c9-sub 0.818
CYP2d6-inh 0.963
CYP2d6-sub 0.924
CYP3a4-inh 0.944
CYP3a4-sub 0.911
Excretion
CL 14.039
T12 0.446
Toxicity
hERG 0.473
Ames 0.09
ROA 0.505
SkinSen 0.171
Carcinogencity 0.555
EI 0.008
Respiratory 0.943
NR-Aromatase 0.202
Antiviral Prediction
Antiviral Yes
Prediction 0.571621
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