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

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Chemoinformaics analysis of RHAMNOVERACINTINE


Physiochemical Properties
Molecular Weight 529.762 nRot 4
Heavy Atom Molecular Weight 478.354 nRig 31
Exact Molecular Weight 529.377 nRing 6
Solubility: LogS -4.01 nHRing 2
Solubility: LogP 5.053 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 89 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 51 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 4
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 6 APOL 92.5564
nHD 3 BPOL 55.7756
Medicinal Chemistry Properties
QED 0.444
Synth 5.224
Natural Product Likeliness 2.444
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.849
Pgp-sub 0.006
HIA 0.161
CACO-2 -4.769
Distribution
MDCK 0.000022
BBB 0.196
PPB 0.96734
VDSS 1.868
Metabolism
FU 0.0189955
CYP1A2-inh 0.003
CYP1A2-sub 0.412
CYP2c19-inh 0.015
CYP2c19-sub 0.943
CYP2c9-inh 0.029
CYP2c9-sub 0.163
CYP2d6-inh 0.001
CYP2d6-sub 0.863
CYP3a4-inh 0.109
CYP3a4-sub 0.478
Excretion
CL 6.982
T12 0.024
Toxicity
hERG 0.051
Ames 0.07
ROA 0.18
SkinSen 0.011
Carcinogencity 0.097
EI 0.005
Respiratory 0.898
NR-Aromatase 0.053
Antiviral Prediction
Antiviral Yes
Prediction 0.590274
OSADHI

A database of all the medicinal plants having PAN India presence.
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