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

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Chemoinformaics analysis of Sarmentocymarin


Physiochemical Properties
Molecular Weight 534.69 nRot 4
Heavy Atom Molecular Weight 488.322 nRig 31
Exact Molecular Weight 534.319 nRing 6
Solubility: LogS -4.178 nHRing 2
Solubility: LogP 2.639 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 84 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 87.1885
nHD 3 BPOL 53.9595
Medicinal Chemistry Properties
QED 0.426
Synth 5.377
Natural Product Likeliness 2.723
NR-PPAR-gamma 0.395
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.011
Pgp-sub 0.039
HIA 0.055
CACO-2 -4.905
Distribution
MDCK 0.000061
BBB 0.446
PPB 0.941371
VDSS 1.702
Metabolism
FU 0.044561
CYP1A2-inh 0.003
CYP1A2-sub 0.822
CYP2c19-inh 0.006
CYP2c19-sub 0.783
CYP2c9-inh 0.042
CYP2c9-sub 0.188
CYP2d6-inh 0.003
CYP2d6-sub 0.458
CYP3a4-inh 0.095
CYP3a4-sub 0.489
Excretion
CL 20.354
T12 0.058
Toxicity
hERG 0.141
Ames 0.035
ROA 0.992
SkinSen 0.207
Carcinogencity 0.069
EI 0.006
Respiratory 0.868
NR-Aromatase 0.841
Antiviral Prediction
Antiviral Yes
Prediction 0.684368
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