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

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Chemoinformaics analysis of Trichotomine


Physiochemical Properties
Molecular Weight 532.512 nRot 3
Heavy Atom Molecular Weight 512.352 nRig 43
Exact Molecular Weight 532.138 nRing 8
Solubility: LogS -4.065 nHRing 6
Solubility: LogP 4.005 No. of Aliphatic Rings 4
Acid Count 2 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 20
No. of Oxygen atom 6 No. of Arom Bond 21
nHA 6 APOL 72.6479
nHD 4 BPOL 27.7981
Medicinal Chemistry Properties
QED 0.292
Synth 4.205
Natural Product Likeliness 0.191
NR-PPAR-gamma 0.883
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.099
CACO-2 -6.144
Distribution
MDCK 0.0000132
BBB 0.18
PPB 0.993427
VDSS 0.275
Metabolism
FU 0.0404709
CYP1A2-inh 0.163
CYP1A2-sub 0.14
CYP2c19-inh 0.253
CYP2c19-sub 0.061
CYP2c9-inh 0.797
CYP2c9-sub 0.984
CYP2d6-inh 0.095
CYP2d6-sub 0.138
CYP3a4-inh 0.163
CYP3a4-sub 0.698
Excretion
CL 0.423
T12 0.559
Toxicity
hERG 0.007
Ames 0.013
ROA 0.95
SkinSen 0.876
Carcinogencity 0.049
EI 0.009
Respiratory 0.976
NR-Aromatase 0.719
Antiviral Prediction
Antiviral Yes
Prediction 0.774261
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