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

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Chemoinformaics analysis of alpha-Hederin


Physiochemical Properties
Molecular Weight 750.967 nRot 6
Heavy Atom Molecular Weight 684.439 nRig 39
Exact Molecular Weight 750.455 nRing 7
Solubility: LogS -3.323 nHRing 2
Solubility: LogP 3.348 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 119 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 53 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 2
No. of Carbon atom 41 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 11 APOL 122.102
nHD 7 BPOL 74.0237
Medicinal Chemistry Properties
QED 0.155
Synth 5.779
Natural Product Likeliness 2.989
NR-PPAR-gamma 0.894
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.024
Pgp-sub 0.001
HIA 0.837
CACO-2 -5.53
Distribution
MDCK 0.0000242
BBB 0.062
PPB 0.939353
VDSS 0.624
Metabolism
FU 0.0689342
CYP1A2-inh 0
CYP1A2-sub 0.527
CYP2c19-inh 0.001
CYP2c19-sub 0.815
CYP2c9-inh 0.002
CYP2c9-sub 0.081
CYP2d6-inh 0
CYP2d6-sub 0.125
CYP3a4-inh 0.039
CYP3a4-sub 0.051
Excretion
CL 1.025
T12 0.028
Toxicity
hERG 0.001
Ames 0.121
ROA 0.133
SkinSen 0.002
Carcinogencity 0.039
EI 0.003
Respiratory 0.791
NR-Aromatase 0.829
Antiviral Prediction
Antiviral Yes
Prediction 0.851487
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