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

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Chemoinformaics analysis of Dysoxylic acid A


Physiochemical Properties
Molecular Weight 514.747 nRot 6
Heavy Atom Molecular Weight 464.347 nRig 25
Exact Molecular Weight 514.366 nRing 5
Solubility: LogS -4.562 nHRing 0
Solubility: LogP 4.415 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 87 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 90.7896
nHD 2 BPOL 53.6324
Medicinal Chemistry Properties
QED 0.307
Synth 5.307
Natural Product Likeliness 3.475
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.02
CACO-2 -5.125
Distribution
MDCK 0.0000315
BBB 0.839
PPB 0.988242
VDSS 0.789
Metabolism
FU 0.027989
CYP1A2-inh 0.005
CYP1A2-sub 0.199
CYP2c19-inh 0.009
CYP2c19-sub 0.848
CYP2c9-inh 0.118
CYP2c9-sub 0.847
CYP2d6-inh 0.002
CYP2d6-sub 0.229
CYP3a4-inh 0.155
CYP3a4-sub 0.187
Excretion
CL 4.219
T12 0.041
Toxicity
hERG 0.007
Ames 0.006
ROA 0.049
SkinSen 0.02
Carcinogencity 0.038
EI 0.027
Respiratory 0.934
NR-Aromatase 0.56
Antiviral Prediction
Antiviral Yes
Prediction 0.657659
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