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

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Chemoinformaics analysis of Simalin A


Physiochemical Properties
Molecular Weight 492.43 nRot 7
Heavy Atom Molecular Weight 464.206 nRig 19
Exact Molecular Weight 492.148 nRing 3
Solubility: LogS -1.342 nHRing 2
Solubility: LogP -1.14 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 1
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 14 No. of Arom Bond 6
nHA 14 APOL 63.2982
nHD 8 BPOL 37.6378
Medicinal Chemistry Properties
QED 0.171
Synth 4.235
Natural Product Likeliness 1.336
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.975
HIA 0.983
CACO-2 -6.453
Distribution
MDCK 0.0000967
BBB 0.28
PPB 0.297584
VDSS 0.418
Metabolism
FU 0.426778
CYP1A2-inh 0.028
CYP1A2-sub 0.028
CYP2c19-inh 0.024
CYP2c19-sub 0.061
CYP2c9-inh 0.001
CYP2c9-sub 0.076
CYP2d6-inh 0.008
CYP2d6-sub 0.13
CYP3a4-inh 0.01
CYP3a4-sub 0.01
Excretion
CL 1.475
T12 0.892
Toxicity
hERG 0.326
Ames 0.165
ROA 0.005
SkinSen 0.087
Carcinogencity 0.107
EI 0.113
Respiratory 0.006
NR-Aromatase 0.018
Antiviral Prediction
Antiviral Yes
Prediction 0.720755
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