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

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Chemoinformaics analysis of Khusitone


Physiochemical Properties
Molecular Weight 204.313 nRot 1
Heavy Atom Molecular Weight 184.153 nRig 13
Exact Molecular Weight 204.151 nRing 2
Solubility: LogS -3.433 nHRing 0
Solubility: LogP 3.163 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 37.5179
nHD 0 BPOL 20.9321
Medicinal Chemistry Properties
QED 0.597
Synth 4.049
Natural Product Likeliness 2.562
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.005
CACO-2 -4.481
Distribution
MDCK 0.0000185
BBB 0.96
PPB 0.921823
VDSS 2.201
Metabolism
FU 0.0498708
CYP1A2-inh 0.361
CYP1A2-sub 0.854
CYP2c19-inh 0.198
CYP2c19-sub 0.869
CYP2c9-inh 0.111
CYP2c9-sub 0.69
CYP2d6-inh 0.007
CYP2d6-sub 0.866
CYP3a4-inh 0.113
CYP3a4-sub 0.406
Excretion
CL 13.56
T12 0.252
Toxicity
hERG 0.014
Ames 0.018
ROA 0.368
SkinSen 0.075
Carcinogencity 0.267
EI 0.155
Respiratory 0.927
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.758501
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