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

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Chemoinformaics analysis of 1-Nonen-3-ol


Physiochemical Properties
Molecular Weight 142.242 nRot 6
Heavy Atom Molecular Weight 124.098 nRig 20
Exact Molecular Weight 142.136 nRing 0
Solubility: LogS -2.806 nHRing 0
Solubility: LogP 0.522 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 1 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.833
Synth 3.679
Natural Product Likeliness 1.165
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.008
CACO-2 -4.757
Distribution
MDCK 0.0000094
BBB 0.792
PPB 0.512204
VDSS 1.493
Metabolism
FU 0.530663
CYP1A2-inh 0.209
CYP1A2-sub 0.53
CYP2c19-inh 0.078
CYP2c19-sub 0.226
CYP2c9-inh 0.112
CYP2c9-sub 0.63
CYP2d6-inh 0.65
CYP2d6-sub 0.823
CYP3a4-inh 0.01
CYP3a4-sub 0.44
Excretion
CL 7.908
T12 0.811
Toxicity
hERG 0.144
Ames 0.024
ROA 0.882
SkinSen 0.905
Carcinogencity 0.263
EI 0.013
Respiratory 0.863
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.942942
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A database of all the medicinal plants having PAN India presence.
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