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

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Chemoinformaics analysis of englerin A


Physiochemical Properties
Molecular Weight 442.552 nRot 6
Heavy Atom Molecular Weight 408.28 nRig 22
Exact Molecular Weight 442.236 nRing 4
Solubility: LogS -4.514 nHRing 2
Solubility: LogP 3.965 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 66 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 70.903
nHD 1 BPOL 41.053
Medicinal Chemistry Properties
QED 0.534
Synth 5.25
Natural Product Likeliness 2.481
NR-PPAR-gamma 0.809
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.004
HIA 0.009
CACO-2 -4.854
Distribution
MDCK 0.0000202
BBB 0.795
PPB 0.973272
VDSS 1.801
Metabolism
FU 0.0273723
CYP1A2-inh 0.072
CYP1A2-sub 0.116
CYP2c19-inh 0.163
CYP2c19-sub 0.578
CYP2c9-inh 0.429
CYP2c9-sub 0.096
CYP2d6-inh 0.008
CYP2d6-sub 0.255
CYP3a4-inh 0.434
CYP3a4-sub 0.474
Excretion
CL 15.491
T12 0.608
Toxicity
hERG 0.568
Ames 0.063
ROA 0.352
SkinSen 0.251
Carcinogencity 0.164
EI 0.009
Respiratory 0.932
NR-Aromatase 0.47
Antiviral Prediction
Antiviral Yes
Prediction 0.887498
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