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

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Chemoinformaics analysis of APHYLLINIC-ACID


Physiochemical Properties
Molecular Weight 166.129 nRot 4
Heavy Atom Molecular Weight 156.049 nRig 1
Exact Molecular Weight 166.048 nRing 0
Solubility: LogS -0.037 nHRing 0
Solubility: LogP -2.391 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 19.8299
nHD 5 BPOL 10.9001
Medicinal Chemistry Properties
QED 0.277
Synth 3.92
Natural Product Likeliness 1.345
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.274
HIA 0.137
CACO-2 -5.32
Distribution
MDCK 0.00624336
BBB 0.609
PPB 0.113807
VDSS 0.862
Metabolism
FU 0.825937
CYP1A2-inh 0.007
CYP1A2-sub 0.033
CYP2c19-inh 0.011
CYP2c19-sub 0.057
CYP2c9-inh 0.002
CYP2c9-sub 0.077
CYP2d6-inh 0.002
CYP2d6-sub 0.094
CYP3a4-inh 0.004
CYP3a4-sub 0.009
Excretion
CL 1.241
T12 0.935
Toxicity
hERG 0.168
Ames 0.057
ROA 0.007
SkinSen 0.081
Carcinogencity 0.006
EI 0.018
Respiratory 0.037
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.888724
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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