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

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Chemoinformaics analysis of 4H-Tomentosin


Physiochemical Properties
Molecular Weight 250.338 nRot 3
Heavy Atom Molecular Weight 228.162 nRig 13
Exact Molecular Weight 250.157 nRing 2
Solubility: LogS -2.461 nHRing 1
Solubility: LogP 2.804 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 42.1254
nHD 1 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.476
Synth 4.312
Natural Product Likeliness 3.067
NR-PPAR-gamma 0.149
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.021
CACO-2 -4.665
Distribution
MDCK 0.0000413
BBB 0.204
PPB 0.863413
VDSS 1.34
Metabolism
FU 0.127538
CYP1A2-inh 0.306
CYP1A2-sub 0.118
CYP2c19-inh 0.171
CYP2c19-sub 0.28
CYP2c9-inh 0.235
CYP2c9-sub 0.554
CYP2d6-inh 0.023
CYP2d6-sub 0.231
CYP3a4-inh 0.275
CYP3a4-sub 0.295
Excretion
CL 10.007
T12 0.536
Toxicity
hERG 0.008
Ames 0.051
ROA 0.307
SkinSen 0.197
Carcinogencity 0.933
EI 0.737
Respiratory 0.951
NR-Aromatase 0.83
Antiviral Prediction
Antiviral Yes
Prediction 0.889901
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