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

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Chemoinformaics analysis of Engelitin


Physiochemical Properties
Molecular Weight 434.397 nRot 3
Heavy Atom Molecular Weight 412.221 nRig 24
Exact Molecular Weight 434.121 nRing 4
Solubility: LogS -3.908 nHRing 2
Solubility: LogP 0.438 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 57.7594
nHD 6 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.396
Synth 4.235
Natural Product Likeliness 2.422
NR-PPAR-gamma 0.772
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.027
HIA 0.689
CACO-2 -6.402
Distribution
MDCK 0.00000884
BBB 0.069
PPB 0.92585
VDSS 0.714
Metabolism
FU 0.123927
CYP1A2-inh 0.027
CYP1A2-sub 0.06
CYP2c19-inh 0.035
CYP2c19-sub 0.064
CYP2c9-inh 0.019
CYP2c9-sub 0.875
CYP2d6-inh 0.138
CYP2d6-sub 0.249
CYP3a4-inh 0.237
CYP3a4-sub 0.174
Excretion
CL 2.144
T12 0.306
Toxicity
hERG 0.012
Ames 0.582
ROA 0.099
SkinSen 0.083
Carcinogencity 0.523
EI 0.028
Respiratory 0.031
NR-Aromatase 0.367
Antiviral Prediction
Antiviral Yes
Prediction 0.722634
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