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

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Chemoinformaics analysis of 10-Methylstrictosidine


Physiochemical Properties
Molecular Weight 544.601 nRot 7
Heavy Atom Molecular Weight 508.313 nRig 33
Exact Molecular Weight 544.242 nRing 5
Solubility: LogS -3.243 nHRing 4
Solubility: LogP 2.212 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 39 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 28 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 9 No. of Arom Bond 10
nHA 10 APOL 80.1825
nHD 6 BPOL 45.0675
Medicinal Chemistry Properties
QED 0.106
Synth 5.964
Natural Product Likeliness 2.668
NR-PPAR-gamma 0.415
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.961
Pgp-sub 0.008
HIA 0.97
CACO-2 -5.359
Distribution
MDCK 0.0000836
BBB 0.122
PPB 0.818414
VDSS 0.343
Metabolism
FU 0.0943938
CYP1A2-inh 0
CYP1A2-sub 0.089
CYP2c19-inh 0
CYP2c19-sub 0.557
CYP2c9-inh 0
CYP2c9-sub 0.128
CYP2d6-inh 0
CYP2d6-sub 0.132
CYP3a4-inh 0.007
CYP3a4-sub 0.06
Excretion
CL 0.98
T12 0.052
Toxicity
hERG 0.003
Ames 0.088
ROA 0.527
SkinSen 0.002
Carcinogencity 0.023
EI 0.002
Respiratory 0.532
NR-Aromatase 0.875
Antiviral Prediction
Antiviral Yes
Prediction 0.866061
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