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

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Chemoinformaics analysis of Valechlorine


Physiochemical Properties
Molecular Weight 458.935 nRot 9
Heavy Atom Molecular Weight 427.687 nRig 13
Exact Molecular Weight 458.171 nRing 2
Solubility: LogS -3.833 nHRing 1
Solubility: LogP 3.332 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 66.0066
nHD 1 BPOL 41.1574
Medicinal Chemistry Properties
QED 0.319
Synth 4.729
Natural Product Likeliness 2.249
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.788
Pgp-sub 0
HIA 0.02
CACO-2 -4.6
Distribution
MDCK 0.0000328
BBB 0.99
PPB 0.582402
VDSS 0.627
Metabolism
FU 0.369309
CYP1A2-inh 0.056
CYP1A2-sub 0.046
CYP2c19-inh 0.1
CYP2c19-sub 0.126
CYP2c9-inh 0.433
CYP2c9-sub 0.056
CYP2d6-inh 0.307
CYP2d6-sub 0.045
CYP3a4-inh 0.489
CYP3a4-sub 0.275
Excretion
CL 7.258
T12 0.576
Toxicity
hERG 0.065
Ames 0.989
ROA 0.447
SkinSen 0.789
Carcinogencity 0.959
EI 0.012
Respiratory 0.43
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.724922
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