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

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Chemoinformaics analysis of Tomentonone


Physiochemical Properties
Molecular Weight 382.456 nRot 4
Heavy Atom Molecular Weight 356.248 nRig 20
Exact Molecular Weight 382.178 nRing 3
Solubility: LogS -3.172 nHRing 1
Solubility: LogP 4.93 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 59.7566
nHD 2 BPOL 29.5554
Medicinal Chemistry Properties
QED 0.75
Synth 3.433
Natural Product Likeliness 1.781
NR-PPAR-gamma 0.958
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.426
Pgp-sub 0.927
HIA 0.02
CACO-2 -4.782
Distribution
MDCK 0.0000169
BBB 0.007
PPB 0.933032
VDSS 1.504
Metabolism
FU 0.0741988
CYP1A2-inh 0.924
CYP1A2-sub 0.57
CYP2c19-inh 0.947
CYP2c19-sub 0.18
CYP2c9-inh 0.875
CYP2c9-sub 0.961
CYP2d6-inh 0.862
CYP2d6-sub 0.403
CYP3a4-inh 0.56
CYP3a4-sub 0.16
Excretion
CL 10.148
T12 0.721
Toxicity
hERG 0.003
Ames 0.571
ROA 0.777
SkinSen 0.103
Carcinogencity 0.323
EI 0.76
Respiratory 0.914
NR-Aromatase 0.123
Antiviral Prediction
Antiviral Yes
Prediction 0.674957
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A database of all the medicinal plants having PAN India presence.
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