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

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Chemoinformaics analysis of Khusitoneol


Physiochemical Properties
Molecular Weight 313.353 nRot 2
Heavy Atom Molecular Weight 294.201 nRig 21
Exact Molecular Weight 313.131 nRing 4
Solubility: LogS -3.905 nHRing 1
Solubility: LogP 1.584 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 47.0371
nHD 2 BPOL 23.9709
Medicinal Chemistry Properties
QED 0.908
Synth 4.924
Natural Product Likeliness 1.821
NR-PPAR-gamma 0.498
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.929
Pgp-sub 0.003
HIA 0.007
CACO-2 -5.034
Distribution
MDCK 0.0000287
BBB 0.147
PPB 0.894011
VDSS 0.861
Metabolism
FU 0.0797833
CYP1A2-inh 0.073
CYP1A2-sub 0.807
CYP2c19-inh 0.393
CYP2c19-sub 0.869
CYP2c9-inh 0.174
CYP2c9-sub 0.603
CYP2d6-inh 0.301
CYP2d6-sub 0.848
CYP3a4-inh 0.49
CYP3a4-sub 0.66
Excretion
CL 12.844
T12 0.574
Toxicity
hERG 0.102
Ames 0.025
ROA 0.76
SkinSen 0.472
Carcinogencity 0.738
EI 0.037
Respiratory 0.911
NR-Aromatase 0.767
Antiviral Prediction
Antiviral Yes
Prediction 0.727079
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