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

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Chemoinformaics analysis of Simarubaceae


Physiochemical Properties
Molecular Weight 496.553 nRot 3
Heavy Atom Molecular Weight 460.265 nRig 25
Exact Molecular Weight 496.231 nRing 5
Solubility: LogS -3.207 nHRing 2
Solubility: LogP 1.758 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 25 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 73.7746
nHD 5 BPOL 43.0595
Medicinal Chemistry Properties
QED 0.258
Synth 6.785
Natural Product Likeliness 3.802
NR-PPAR-gamma 0.054
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.604
Pgp-sub 0.999
HIA 0.095
CACO-2 -5.641
Distribution
MDCK 0.0000937
BBB 0.118
PPB 0.366955
VDSS 0.456
Metabolism
FU 0.375569
CYP1A2-inh 0.008
CYP1A2-sub 0.944
CYP2c19-inh 0.007
CYP2c19-sub 0.381
CYP2c9-inh 0.001
CYP2c9-sub 0.01
CYP2d6-inh 0.002
CYP2d6-sub 0.073
CYP3a4-inh 0.115
CYP3a4-sub 0.2
Excretion
CL 2.463
T12 0.536
Toxicity
hERG 0.102
Ames 0.016
ROA 0.28
SkinSen 0.085
Carcinogencity 0.016
EI 0.009
Respiratory 0.934
NR-Aromatase 0.823
Antiviral Prediction
Antiviral Yes
Prediction 0.776475
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