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

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Chemoinformaics analysis of (Z)-3-hexenal


Physiochemical Properties
Molecular Weight 98.145 nRot 3
Heavy Atom Molecular Weight 88.065 nRig 2
Exact Molecular Weight 98.0732 nRing 0
Solubility: LogS -0.785 nHRing 0
Solubility: LogP 1.446 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 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 10 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 17.4899
nHD 0 BPOL 10.9001
Medicinal Chemistry Properties
QED 0.386
Synth 3.094
Natural Product Likeliness 2.598
NR-PPAR-gamma 0.075
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.006
HIA 0.004
CACO-2 -4.309
Distribution
MDCK 0.00003
BBB 0.982
PPB 0.205809
VDSS 0.971
Metabolism
FU 0.800838
CYP1A2-inh 0.216
CYP1A2-sub 0.386
CYP2c19-inh 0.033
CYP2c19-sub 0.425
CYP2c9-inh 0.009
CYP2c9-sub 0.764
CYP2d6-inh 0.013
CYP2d6-sub 0.441
CYP3a4-inh 0.021
CYP3a4-sub 0.164
Excretion
CL 9.26
T12 0.81
Toxicity
hERG 0.018
Ames 0.962
ROA 0.03
SkinSen 0.962
Carcinogencity 0.321
EI 0.996
Respiratory 0.935
NR-Aromatase 0.018
Antiviral Prediction
Antiviral No
Prediction 0.952376
OSADHI

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