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

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Chemoinformaics analysis of 10-Epitrewiasine


Physiochemical Properties
Molecular Weight 750.286 nRot 7
Heavy Atom Molecular Weight 697.87 nRig 33
Exact Molecular Weight 749.329 nRing 4
Solubility: LogS -4.44 nHRing 3
Solubility: LogP 3.259 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 104 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 52 No. of Aromatic Carbocycles 1
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 2
No. of Carbon atom 37 No. of Saturated Rings 2
No. of Nitrogen atom 3 No. of Arom Atom 6
No. of Oxygen atom 11 No. of Arom Bond 6
nHA 11 APOL 110.765
nHD 2 BPOL 70.5548
Medicinal Chemistry Properties
QED 0.301
Synth 6.984
Natural Product Likeliness 2.124
NR-PPAR-gamma 0.353
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.996
HIA 0.015
CACO-2 -5.22
Distribution
MDCK 0.0000342
BBB 0.184
PPB 0.851011
VDSS 0.702
Metabolism
FU 0.0825436
CYP1A2-inh 0.003
CYP1A2-sub 0.156
CYP2c19-inh 0.019
CYP2c19-sub 0.864
CYP2c9-inh 0.025
CYP2c9-sub 0.025
CYP2d6-inh 0.003
CYP2d6-sub 0.172
CYP3a4-inh 0.54
CYP3a4-sub 0.931
Excretion
CL 8.157
T12 0.048
Toxicity
hERG 0.113
Ames 0.017
ROA 0.462
SkinSen 0.16
Carcinogencity 0.045
EI 0.004
Respiratory 0.65
NR-Aromatase 0.463
Antiviral Prediction
Antiviral Yes
Prediction 0.893092
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