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

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Chemoinformaics analysis of LAPPAPHEN-A


Physiochemical Properties
Molecular Weight 478.635 nRot 4
Heavy Atom Molecular Weight 452.427 nRig 30
Exact Molecular Weight 478.127 nRing 5
Solubility: LogS -5.5 nHRing 3
Solubility: LogP 5.791 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 10
nHA 6 APOL 71.4346
nHD 1 BPOL 34.4754
Medicinal Chemistry Properties
QED 0.268
Synth 4.91
Natural Product Likeliness 2.051
NR-PPAR-gamma 0.974
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0
HIA 0.017
CACO-2 -4.772
Distribution
MDCK 0.0000125
BBB 0.001
PPB 1.00812
VDSS 1.271
Metabolism
FU 0.0137315
CYP1A2-inh 0.749
CYP1A2-sub 0.504
CYP2c19-inh 0.899
CYP2c19-sub 0.209
CYP2c9-inh 0.855
CYP2c9-sub 0.461
CYP2d6-inh 0.708
CYP2d6-sub 0.855
CYP3a4-inh 0.972
CYP3a4-sub 0.534
Excretion
CL 2.088
T12 0
Toxicity
hERG 0.009
Ames 0.384
ROA 0.947
SkinSen 0.025
Carcinogencity 0.743
EI 0.022
Respiratory 0.385
NR-Aromatase 0.896
Antiviral Prediction
Antiviral Yes
Prediction 0.892433
OSADHI

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