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

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Chemoinformaics analysis of Machicendiol


Physiochemical Properties
Molecular Weight 342.347 nRot 5
Heavy Atom Molecular Weight 324.203 nRig 20
Exact Molecular Weight 342.11 nRing 4
Solubility: LogS -4.683 nHRing 2
Solubility: LogP 3.16 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 15
No. of Oxygen atom 6 No. of Arom Bond 16
nHA 6 APOL 48.5443
nHD 2 BPOL 25.0017
Medicinal Chemistry Properties
QED 0.741
Synth 2.96
Natural Product Likeliness 0.732
NR-PPAR-gamma 0.197
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.94
Pgp-sub 0.03
HIA 0.006
CACO-2 -4.881
Distribution
MDCK 0.0000332
BBB 0.141
PPB 0.935776
VDSS 1.078
Metabolism
FU 0.0714105
CYP1A2-inh 0.984
CYP1A2-sub 0.731
CYP2c19-inh 0.716
CYP2c19-sub 0.13
CYP2c9-inh 0.532
CYP2c9-sub 0.881
CYP2d6-inh 0.922
CYP2d6-sub 0.904
CYP3a4-inh 0.931
CYP3a4-sub 0.503
Excretion
CL 12.588
T12 0.297
Toxicity
hERG 0.022
Ames 0.124
ROA 0.06
SkinSen 0.319
Carcinogencity 0.934
EI 0.016
Respiratory 0.434
NR-Aromatase 0.714
Antiviral Prediction
Antiviral Yes
Prediction 0.842791
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