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

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Chemoinformaics analysis of Vulgarone A


Physiochemical Properties
Molecular Weight 218.34 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 218.167 nRing 4
Solubility: LogS -5.745 nHRing 0
Solubility: LogP 4.579 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 40.5214
nHD 0 BPOL 22.9386
Medicinal Chemistry Properties
QED 0.605
Synth 4.872
Natural Product Likeliness 2.194
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.833
Pgp-sub 0
HIA 0.008
CACO-2 -4.74
Distribution
MDCK 0.0000165
BBB 0.066
PPB 0.942841
VDSS 1.115
Metabolism
FU 0.0709867
CYP1A2-inh 0.255
CYP1A2-sub 0.697
CYP2c19-inh 0.598
CYP2c19-sub 0.935
CYP2c9-inh 0.411
CYP2c9-sub 0.493
CYP2d6-inh 0.25
CYP2d6-sub 0.595
CYP3a4-inh 0.394
CYP3a4-sub 0.497
Excretion
CL 11.501
T12 0.066
Toxicity
hERG 0.011
Ames 0.025
ROA 0.327
SkinSen 0.251
Carcinogencity 0.079
EI 0.393
Respiratory 0.832
NR-Aromatase 0.668
Antiviral Prediction
Antiviral Yes
Prediction 0.895764
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