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

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Chemoinformaics analysis of Zaluzanin D


Physiochemical Properties
Molecular Weight 288.343 nRot 1
Heavy Atom Molecular Weight 268.183 nRig 20
Exact Molecular Weight 288.136 nRing 3
Solubility: LogS -3.329 nHRing 1
Solubility: LogP 2.113 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 44.9339
nHD 0 BPOL 25.2721
Medicinal Chemistry Properties
QED 0.423
Synth 4.572
Natural Product Likeliness 3.439
NR-PPAR-gamma 0.069
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.016
CACO-2 -4.685
Distribution
MDCK 0.000130004
BBB 0.798
PPB 0.62473
VDSS 1.458
Metabolism
FU 0.457574
CYP1A2-inh 0.462
CYP1A2-sub 0.087
CYP2c19-inh 0.042
CYP2c19-sub 0.263
CYP2c9-inh 0.108
CYP2c9-sub 0.06
CYP2d6-inh 0.025
CYP2d6-sub 0.116
CYP3a4-inh 0.163
CYP3a4-sub 0.23
Excretion
CL 7.767
T12 0.227
Toxicity
hERG 0.03
Ames 0.037
ROA 0.86
SkinSen 0.259
Carcinogencity 0.405
EI 0.513
Respiratory 0.98
NR-Aromatase 0.776
Antiviral Prediction
Antiviral Yes
Prediction 0.793531
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