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

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Chemoinformaics analysis of Cyclohexanone


Physiochemical Properties
Molecular Weight 98.145 nRot 0
Heavy Atom Molecular Weight 88.065 nRig 7
Exact Molecular Weight 98.0732 nRing 1
Solubility: LogS -0.199 nHRing 0
Solubility: LogP 0.828 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 17.4899
nHD 0 BPOL 10.9001
Medicinal Chemistry Properties
QED 0.449
Synth 2.008
Natural Product Likeliness 0.561
NR-PPAR-gamma 0.863
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.14
Pgp-sub 0.007
HIA 0.005
CACO-2 -4.44
Distribution
MDCK 0.0000263
BBB 0.996
PPB 0.361209
VDSS 0.727
Metabolism
FU 0.66191
CYP1A2-inh 0.33
CYP1A2-sub 0.839
CYP2c19-inh 0.074
CYP2c19-sub 0.329
CYP2c9-inh 0.032
CYP2c9-sub 0.768
CYP2d6-inh 0.006
CYP2d6-sub 0.796
CYP3a4-inh 0.012
CYP3a4-sub 0.156
Excretion
CL 7.471
T12 0.884
Toxicity
hERG 0.017
Ames 0.319
ROA 0.077
SkinSen 0.231
Carcinogencity 0.162
EI 0.986
Respiratory 0.258
NR-Aromatase 0.022
Antiviral Prediction
Antiviral No
Prediction 0.950276
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A database of all the medicinal plants having PAN India presence.
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