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

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Chemoinformaics analysis of Heptanenitrile


Physiochemical Properties
Molecular Weight 111.188 nRot 4
Heavy Atom Molecular Weight 98.084 nRig 1
Exact Molecular Weight 111.105 nRing 0
Solubility: LogS -2.771 nHRing 0
Solubility: LogP 2.282 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 21.4583
nHD 0 BPOL 13.6117
Medicinal Chemistry Properties
QED 0.511
Synth 1.951
Natural Product Likeliness -0.028
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.322
Distribution
MDCK 0.00003
BBB 0.998
PPB 0.714892
VDSS 1.105
Metabolism
FU 0.374281
CYP1A2-inh 0.958
CYP1A2-sub 0.761
CYP2c19-inh 0.242
CYP2c19-sub 0.179
CYP2c9-inh 0.181
CYP2c9-sub 0.805
CYP2d6-inh 0.021
CYP2d6-sub 0.111
CYP3a4-inh 0.045
CYP3a4-sub 0.127
Excretion
CL 7.456
T12 0.796
Toxicity
hERG 0.011
Ames 0.012
ROA 0.913
SkinSen 0.684
Carcinogencity 0.834
EI 0.987
Respiratory 0.979
NR-Aromatase 0.011
Antiviral Prediction
Antiviral No
Prediction 0.956167
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A database of all the medicinal plants having PAN India presence.
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