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

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Chemoinformaics analysis of Geniculatin


Physiochemical Properties
Molecular Weight 1249.1 nRot 16
Heavy Atom Molecular Weight 1192.65 nRig 66
Exact Molecular Weight 1248.3 nRing 11
Solubility: LogS -5.055 nHRing 4
Solubility: LogP 3.887 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 8
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 146 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 90 No. of Aromatic Carbocycles 6
nHetero 28 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 2
No. of Carbon atom 62 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 44
No. of Oxygen atom 28 No. of Arom Bond 46
nHA 28 APOL 163.336
nHD 14 BPOL 77.0116
Medicinal Chemistry Properties
QED 0.062
Synth 6.145
Natural Product Likeliness 0.819
NR-PPAR-gamma 0.931
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.977
Pgp-sub 0.079
HIA 0.694
CACO-2 -6.621
Distribution
MDCK 0.00000537
BBB 0
PPB 0.91215
VDSS 0.369
Metabolism
FU 0.0737242
CYP1A2-inh 0.008
CYP1A2-sub 0.052
CYP2c19-inh 0.046
CYP2c19-sub 0.034
CYP2c9-inh 0.371
CYP2c9-sub 0.813
CYP2d6-inh 0.072
CYP2d6-sub 0.128
CYP3a4-inh 0.103
CYP3a4-sub 0.026
Excretion
CL 2.831
T12 0.237
Toxicity
hERG 0.228
Ames 0.638
ROA 0.031
SkinSen 0.722
Carcinogencity 0.066
EI 0.854
Respiratory 0
NR-Aromatase 0.918
Antiviral Prediction
Antiviral Yes
Prediction 0.775317
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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