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

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Chemoinformaics analysis of Kadsulactone A


Physiochemical Properties
Molecular Weight 482.661 nRot 2
Heavy Atom Molecular Weight 440.325 nRig 31
Exact Molecular Weight 482.303 nRing 6
Solubility: LogS -4.803 nHRing 2
Solubility: LogP 5.858 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 77 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 82.1153
nHD 1 BPOL 47.3427
Medicinal Chemistry Properties
QED 0.536
Synth 6.116
Natural Product Likeliness 3.82
NR-PPAR-gamma 0.371
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.996
Pgp-sub 0.033
HIA 0.004
CACO-2 -5.068
Distribution
MDCK 0.0000238
BBB 0.078
PPB 0.93115
VDSS 1.701
Metabolism
FU 0.0626334
CYP1A2-inh 0.017
CYP1A2-sub 0.257
CYP2c19-inh 0.607
CYP2c19-sub 0.768
CYP2c9-inh 0.629
CYP2c9-sub 0.055
CYP2d6-inh 0.778
CYP2d6-sub 0.032
CYP3a4-inh 0.946
CYP3a4-sub 0.752
Excretion
CL 9.181
T12 0.12
Toxicity
hERG 0.257
Ames 0.008
ROA 0.884
SkinSen 0.961
Carcinogencity 0.78
EI 0.035
Respiratory 0.984
NR-Aromatase 0.693
Antiviral Prediction
Antiviral Yes
Prediction 0.783179
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