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

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Chemoinformaics analysis of HEXANDRASIDE-F


Physiochemical Properties
Molecular Weight 838.809 nRot 12
Heavy Atom Molecular Weight 788.409 nRig 37
Exact Molecular Weight 838.29 nRing 6
Solubility: LogS -3.715 nHRing 4
Solubility: LogP -0.105 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 109 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 59 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 3
No. of Carbon atom 39 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 20 No. of Arom Bond 17
nHA 20 APOL 114.51
nHD 11 BPOL 64.9164
Medicinal Chemistry Properties
QED 0.087
Synth 5.56
Natural Product Likeliness 1.767
NR-PPAR-gamma 0.834
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.999
HIA 0.98
CACO-2 -6.274
Distribution
MDCK 0.000239942
BBB 0.332
PPB 0.60889
VDSS 0.586
Metabolism
FU 0.269419
CYP1A2-inh 0.002
CYP1A2-sub 0.017
CYP2c19-inh 0.002
CYP2c19-sub 0.084
CYP2c9-inh 0
CYP2c9-sub 0.239
CYP2d6-inh 0.002
CYP2d6-sub 0.149
CYP3a4-inh 0.005
CYP3a4-sub 0.003
Excretion
CL 1.419
T12 0.07
Toxicity
hERG 0.009
Ames 0.591
ROA 0.059
SkinSen 0.006
Carcinogencity 0.116
EI 0.002
Respiratory 0.006
NR-Aromatase 0.95
Antiviral Prediction
Antiviral Yes
Prediction 0.808439
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A database of all the medicinal plants having PAN India presence.
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