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

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Chemoinformaics analysis of Mansonone H


Physiochemical Properties
Molecular Weight 258.273 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 15
Exact Molecular Weight 258.089 nRing 3
Solubility: LogS -3.146 nHRing 1
Solubility: LogP 4.602 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 37.5931
nHD 1 BPOL 17.5169
Medicinal Chemistry Properties
QED 0.634
Synth 3.299
Natural Product Likeliness 1.382
NR-PPAR-gamma 0.406
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.056
CACO-2 -4.968
Distribution
MDCK 0.000014
BBB 0.007
PPB 0.978255
VDSS 0.869
Metabolism
FU 0.0340202
CYP1A2-inh 0.919
CYP1A2-sub 0.811
CYP2c19-inh 0.127
CYP2c19-sub 0.094
CYP2c9-inh 0.564
CYP2c9-sub 0.429
CYP2d6-inh 0.241
CYP2d6-sub 0.242
CYP3a4-inh 0.134
CYP3a4-sub 0.196
Excretion
CL 10.376
T12 0.779
Toxicity
hERG 0.041
Ames 0.404
ROA 0.799
SkinSen 0.927
Carcinogencity 0.889
EI 0.932
Respiratory 0.53
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.686155
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