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

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Chemoinformaics analysis of 3-methylheptanone


Physiochemical Properties
Molecular Weight 114.232 nRot 4
Heavy Atom Molecular Weight 96.088 nRig 0
Exact Molecular Weight 114.141 nRing 0
Solubility: LogS -4.373 nHRing 0
Solubility: LogP 4.435 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 0 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 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 25.3623
nHD 0 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.526
Synth 2.248
Natural Product Likeliness 1.017
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.242
Distribution
MDCK 0.0000175
BBB 0.954
PPB 0.936271
VDSS 2.297
Metabolism
FU 0.0646945
CYP1A2-inh 0.953
CYP1A2-sub 0.818
CYP2c19-inh 0.449
CYP2c19-sub 0.849
CYP2c9-inh 0.504
CYP2c9-sub 0.755
CYP2d6-inh 0.056
CYP2d6-sub 0.107
CYP3a4-inh 0.048
CYP3a4-sub 0.178
Excretion
CL 8.693
T12 0.338
Toxicity
hERG 0.03
Ames 0.006
ROA 0.057
SkinSen 0.48
Carcinogencity 0.075
EI 0.985
Respiratory 0.512
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.938385
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A database of all the medicinal plants having PAN India presence.
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