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

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Chemoinformaics analysis of VALEROPHENONE


Physiochemical Properties
Molecular Weight 162.232 nRot 4
Heavy Atom Molecular Weight 148.12 nRig 7
Exact Molecular Weight 162.104 nRing 1
Solubility: LogS -3.303 nHRing 0
Solubility: LogP 3.151 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 28.5071
nHD 0 BPOL 14.9129
Medicinal Chemistry Properties
QED 0.622
Synth 1.353
Natural Product Likeliness -0.307
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.381
Distribution
MDCK 0.0000201
BBB 0.973
PPB 0.874595
VDSS 0.411
Metabolism
FU 0.140082
CYP1A2-inh 0.964
CYP1A2-sub 0.746
CYP2c19-inh 0.835
CYP2c19-sub 0.132
CYP2c9-inh 0.607
CYP2c9-sub 0.398
CYP2d6-inh 0.025
CYP2d6-sub 0.14
CYP3a4-inh 0.036
CYP3a4-sub 0.187
Excretion
CL 7.14
T12 0.741
Toxicity
hERG 0.057
Ames 0.035
ROA 0.352
SkinSen 0.247
Carcinogencity 0.268
EI 0.989
Respiratory 0.24
NR-Aromatase 0.019
Antiviral Prediction
Antiviral No
Prediction 0.771762
OSADHI

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