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

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Chemoinformaics analysis of PHELLOPTERIN


Physiochemical Properties
Molecular Weight 300.31 nRot 4
Heavy Atom Molecular Weight 284.182 nRig 17
Exact Molecular Weight 300.1 nRing 3
Solubility: LogS -4.62 nHRing 2
Solubility: LogP 4.04 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 5 No. of Arom Bond 15
nHA 5 APOL 43.0687
nHD 0 BPOL 23.8633
Medicinal Chemistry Properties
QED 0.54
Synth 2.815
Natural Product Likeliness 1.583
NR-PPAR-gamma 0.06
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.202
Pgp-sub 0.005
HIA 0.019
CACO-2 -4.714
Distribution
MDCK 0.0000204
BBB 0.013
PPB 0.727981
VDSS 0.982
Metabolism
FU 0.154211
CYP1A2-inh 0.975
CYP1A2-sub 0.612
CYP2c19-inh 0.938
CYP2c19-sub 0.144
CYP2c9-inh 0.841
CYP2c9-sub 0.757
CYP2d6-inh 0.673
CYP2d6-sub 0.58
CYP3a4-inh 0.65
CYP3a4-sub 0.194
Excretion
CL 14.415
T12 0.327
Toxicity
hERG 0.028
Ames 0.294
ROA 0.51
SkinSen 0.255
Carcinogencity 0.676
EI 0.097
Respiratory 0.747
NR-Aromatase 0.815
Antiviral Prediction
Antiviral Yes
Prediction 0.757554
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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