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

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Chemoinformaics analysis of HAINANGENIN


Physiochemical Properties
Molecular Weight 448.644 nRot 0
Heavy Atom Molecular Weight 404.292 nRig 30
Exact Molecular Weight 448.319 nRing 6
Solubility: LogS -4.752 nHRing 2
Solubility: LogP 3.63 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 76 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 78.4389
nHD 3 BPOL 47.6131
Medicinal Chemistry Properties
QED 0.526
Synth 5.647
Natural Product Likeliness 3.222
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0.026
HIA 0.028
CACO-2 -4.823
Distribution
MDCK 0.000101505
BBB 0.479
PPB 0.897992
VDSS 1.641
Metabolism
FU 0.0399423
CYP1A2-inh 0.007
CYP1A2-sub 0.487
CYP2c19-inh 0.008
CYP2c19-sub 0.841
CYP2c9-inh 0.06
CYP2c9-sub 0.089
CYP2d6-inh 0
CYP2d6-sub 0.642
CYP3a4-inh 0.044
CYP3a4-sub 0.28
Excretion
CL 21.922
T12 0.068
Toxicity
hERG 0.624
Ames 0.049
ROA 0.73
SkinSen 0.652
Carcinogencity 0.029
EI 0.008
Respiratory 0.952
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.753681
OSADHI

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