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

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Chemoinformaics analysis of Chaplashin


Physiochemical Properties
Molecular Weight 452.503 nRot 4
Heavy Atom Molecular Weight 424.279 nRig 24
Exact Molecular Weight 452.184 nRing 4
Solubility: LogS -3.941 nHRing 2
Solubility: LogP 5.04 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 67.7042
nHD 3 BPOL 34.1658
Medicinal Chemistry Properties
QED 0.53
Synth 3.774
Natural Product Likeliness 2.308
NR-PPAR-gamma 0.945
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.856
Pgp-sub 0.012
HIA 0.015
CACO-2 -4.764
Distribution
MDCK 0.0000119
BBB 0.008
PPB 0.975919
VDSS 0.465
Metabolism
FU 0.0301598
CYP1A2-inh 0.352
CYP1A2-sub 0.804
CYP2c19-inh 0.439
CYP2c19-sub 0.14
CYP2c9-inh 0.842
CYP2c9-sub 0.96
CYP2d6-inh 0.682
CYP2d6-sub 0.678
CYP3a4-inh 0.424
CYP3a4-sub 0.238
Excretion
CL 3.267
T12 0.292
Toxicity
hERG 0.003
Ames 0.465
ROA 0.231
SkinSen 0.215
Carcinogencity 0.12
EI 0.474
Respiratory 0.052
NR-Aromatase 0.952
Antiviral Prediction
Antiviral Yes
Prediction 0.767011
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