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

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Chemoinformaics analysis of Hexanal


Physiochemical Properties
Molecular Weight 100.161 nRot 4
Heavy Atom Molecular Weight 88.065 nRig 0
Exact Molecular Weight 100.089 nRing 0
Solubility: LogS 0.867 nHRing 0
Solubility: LogP 0.787 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 18.8235
nHD 0 BPOL 12.9065
Medicinal Chemistry Properties
QED 0.529
Synth 1.884
Natural Product Likeliness -0.536
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.003
HIA 0.007
CACO-2 -5.402
Distribution
MDCK 0.00000719
BBB 0.928
PPB 0.219712
VDSS 1.677
Metabolism
FU 0.856229
CYP1A2-inh 0.009
CYP1A2-sub 0.465
CYP2c19-inh 0.005
CYP2c19-sub 0.981
CYP2c9-inh 0
CYP2c9-sub 0.075
CYP2d6-inh 0.006
CYP2d6-sub 0.947
CYP3a4-inh 0
CYP3a4-sub 0.206
Excretion
CL 7.218
T12 0.374
Toxicity
hERG 0.043
Ames 0.01
ROA 0.735
SkinSen 0.935
Carcinogencity 0.147
EI 0.606
Respiratory 0.971
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.956833
OSADHI

A database of all the medicinal plants having PAN India presence.
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