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

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Chemoinformaics analysis of Nonanal


Physiochemical Properties
Molecular Weight 142.242 nRot 7
Heavy Atom Molecular Weight 124.098 nRig 0
Exact Molecular Weight 142.136 nRing 0
Solubility: LogS -0.103 nHRing 0
Solubility: LogP 0.842 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 27.8343
nHD 0 BPOL 18.9257
Medicinal Chemistry Properties
QED 0.51
Synth 2.146
Natural Product Likeliness 0.601
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.162
Distribution
MDCK 0.0000274
BBB 0.986
PPB 0.400126
VDSS 1.014
Metabolism
FU 0.731445
CYP1A2-inh 0.1
CYP1A2-sub 0.54
CYP2c19-inh 0.047
CYP2c19-sub 0.86
CYP2c9-inh 0.018
CYP2c9-sub 0.818
CYP2d6-inh 0.013
CYP2d6-sub 0.621
CYP3a4-inh 0.008
CYP3a4-sub 0.194
Excretion
CL 10.006
T12 0.749
Toxicity
hERG 0.021
Ames 0.009
ROA 0.029
SkinSen 0.142
Carcinogencity 0.384
EI 0.994
Respiratory 0.017
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.940942
OSADHI

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