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

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Chemoinformaics analysis of PHYTOFLUENE


Physiochemical Properties
Molecular Weight 542.936 nRot 19
Heavy Atom Molecular Weight 480.44 nRig 10
Exact Molecular Weight 542.485 nRing 0
Solubility: LogS -7.432 nHRing 0
Solubility: LogP 12.895 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 102 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 108.141
nHD 0 BPOL 62.1988
Medicinal Chemistry Properties
QED 0.112
Synth 3.411
Natural Product Likeliness 1.225
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.843
Pgp-sub 0.373
HIA 0.007
CACO-2 -5.104
Distribution
MDCK 0.00000778
BBB 0.002
PPB 0.939937
VDSS 11.568
Metabolism
FU 0.0334515
CYP1A2-inh 0.214
CYP1A2-sub 0.163
CYP2c19-inh 0.112
CYP2c19-sub 0.947
CYP2c9-inh 0.074
CYP2c9-sub 0.969
CYP2d6-inh 0.063
CYP2d6-sub 0.893
CYP3a4-inh 0.232
CYP3a4-sub 0.32
Excretion
CL 1.079
T12 0.01
Toxicity
hERG 0.924
Ames 0.128
ROA 0.013
SkinSen 0.992
Carcinogencity 0.101
EI 0.112
Respiratory 0.053
NR-Aromatase 0.567
Antiviral Prediction
Antiviral No
Prediction 0.615661
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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