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

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Chemoinformaics analysis of Sansevierin A


Physiochemical Properties
Molecular Weight 738.912 nRot 5
Heavy Atom Molecular Weight 676.416 nRig 42
Exact Molecular Weight 738.419 nRing 8
Solubility: LogS -3.22 nHRing 4
Solubility: LogP 1.62 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 114 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 52 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 4
No. of Carbon atom 39 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 116.897
nHD 7 BPOL 72.6148
Medicinal Chemistry Properties
QED 0.2
Synth 6.341
Natural Product Likeliness 3.07
NR-PPAR-gamma 0.018
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.028
HIA 0.899
CACO-2 -5.374
Distribution
MDCK 0.000105061
BBB 0.057
PPB 0.777274
VDSS 0.398
Metabolism
FU 0.0801146
CYP1A2-inh 0
CYP1A2-sub 0.181
CYP2c19-inh 0.001
CYP2c19-sub 0.597
CYP2c9-inh 0
CYP2c9-sub 0.065
CYP2d6-inh 0
CYP2d6-sub 0.188
CYP3a4-inh 0.005
CYP3a4-sub 0.068
Excretion
CL 0.884
T12 0.034
Toxicity
hERG 0.016
Ames 0.131
ROA 0.926
SkinSen 0.005
Carcinogencity 0.084
EI 0.002
Respiratory 0.416
NR-Aromatase 0.625
Antiviral Prediction
Antiviral Yes
Prediction 0.872775
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