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

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Chemoinformaics analysis of FURFURAL


Physiochemical Properties
Molecular Weight 96.085 nRot 1
Heavy Atom Molecular Weight 92.053 nRig 6
Exact Molecular Weight 96.0211 nRing 1
Solubility: LogS -0.525 nHRing 1
Solubility: LogP 0.815 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 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 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 2 APOL 12.6212
nHD 0 BPOL 6.61683
Medicinal Chemistry Properties
QED 0.49
Synth 2.416
Natural Product Likeliness -0.313
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.045
HIA 0.01
CACO-2 -4.361
Distribution
MDCK 0.0000183
BBB 0.982
PPB 0.74371
VDSS 1.892
Metabolism
FU 0.479313
CYP1A2-inh 0.748
CYP1A2-sub 0.122
CYP2c19-inh 0.122
CYP2c19-sub 0.112
CYP2c9-inh 0.022
CYP2c9-sub 0.269
CYP2d6-inh 0.004
CYP2d6-sub 0.483
CYP3a4-inh 0.006
CYP3a4-sub 0.22
Excretion
CL 8.541
T12 0.829
Toxicity
hERG 0.079
Ames 0.723
ROA 0.91
SkinSen 0.17
Carcinogencity 0.844
EI 0.995
Respiratory 0.947
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.879075
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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