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

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Chemoinformaics analysis of Tomentolide A


Physiochemical Properties
Molecular Weight 402.446 nRot 1
Heavy Atom Molecular Weight 380.27 nRig 29
Exact Molecular Weight 402.147 nRing 5
Solubility: LogS -6.329 nHRing 3
Solubility: LogP 5.574 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 60.4294
nHD 0 BPOL 29.0146
Medicinal Chemistry Properties
QED 0.521
Synth 3.831
Natural Product Likeliness 2.058
NR-PPAR-gamma 0.762
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 1
Pgp-sub 0
HIA 0.01
CACO-2 -4.628
Distribution
MDCK 0.0000198
BBB 0.02
PPB 0.969746
VDSS 0.491
Metabolism
FU 0.0199513
CYP1A2-inh 0.755
CYP1A2-sub 0.57
CYP2c19-inh 0.922
CYP2c19-sub 0.148
CYP2c9-inh 0.929
CYP2c9-sub 0.737
CYP2d6-inh 0.594
CYP2d6-sub 0.243
CYP3a4-inh 0.802
CYP3a4-sub 0.273
Excretion
CL 2.623
T12 0.059
Toxicity
hERG 0.051
Ames 0.228
ROA 0.954
SkinSen 0.294
Carcinogencity 0.896
EI 0.018
Respiratory 0.777
NR-Aromatase 0.893
Antiviral Prediction
Antiviral Yes
Prediction 0.715872
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