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

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Chemoinformaics analysis of Hept-5-en-2-one


Physiochemical Properties
Molecular Weight 112.172 nRot 3
Heavy Atom Molecular Weight 100.076 nRig 2
Exact Molecular Weight 112.089 nRing 0
Solubility: LogS -0.98 nHRing 0
Solubility: LogP 0.947 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 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 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 20.4935
nHD 0 BPOL 12.9065
Medicinal Chemistry Properties
QED 0.51
Synth 2.595
Natural Product Likeliness 2.096
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.006
HIA 0.012
CACO-2 -4.31
Distribution
MDCK 0.0000305
BBB 0.968
PPB 0.846373
VDSS 1.601
Metabolism
FU 0.195507
CYP1A2-inh 0.319
CYP1A2-sub 0.804
CYP2c19-inh 0.111
CYP2c19-sub 0.786
CYP2c9-inh 0.016
CYP2c9-sub 0.916
CYP2d6-inh 0.032
CYP2d6-sub 0.843
CYP3a4-inh 0.015
CYP3a4-sub 0.198
Excretion
CL 7.447
T12 0.846
Toxicity
hERG 0.012
Ames 0.005
ROA 0.011
SkinSen 0.573
Carcinogencity 0.166
EI 0.988
Respiratory 0.026
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.955708
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