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

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Chemoinformaics analysis of Tomatidenol


Physiochemical Properties
Molecular Weight 413.646 nRot 0
Heavy Atom Molecular Weight 370.302 nRig 30
Exact Molecular Weight 413.329 nRing 6
Solubility: LogS -5.061 nHRing 2
Solubility: LogP 5.601 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 5
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 76.4661
nHD 2 BPOL 45.4439
Medicinal Chemistry Properties
QED 0.53
Synth 5.394
Natural Product Likeliness 3.156
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.388
Pgp-sub 0.983
HIA 0.013
CACO-2 -4.771
Distribution
MDCK 0.0000101
BBB 0.472
PPB 0.752767
VDSS 1.587
Metabolism
FU 0.107392
CYP1A2-inh 0.052
CYP1A2-sub 0.46
CYP2c19-inh 0.088
CYP2c19-sub 0.925
CYP2c9-inh 0.137
CYP2c9-sub 0.037
CYP2d6-inh 0.045
CYP2d6-sub 0.862
CYP3a4-inh 0.818
CYP3a4-sub 0.344
Excretion
CL 15.919
T12 0.094
Toxicity
hERG 0.917
Ames 0.016
ROA 0.85
SkinSen 0.953
Carcinogencity 0.695
EI 0.012
Respiratory 0.977
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.573563
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