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

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Chemoinformaics analysis of Onosmin A


Physiochemical Properties
Molecular Weight 241.29 nRot 4
Heavy Atom Molecular Weight 226.17 nRig 13
Exact Molecular Weight 241.11 nRing 2
Solubility: LogS -3.372 nHRing 0
Solubility: LogP 3.836 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 37.7559
nHD 2 BPOL 16.4861
Medicinal Chemistry Properties
QED 0.863
Synth 1.499
Natural Product Likeliness -0.958
NR-PPAR-gamma 0.104
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.007
CACO-2 -4.67
Distribution
MDCK 0.0000131
BBB 0.288
PPB 0.967482
VDSS 0.215
Metabolism
FU 0.021002
CYP1A2-inh 0.488
CYP1A2-sub 0.392
CYP2c19-inh 0.252
CYP2c19-sub 0.066
CYP2c9-inh 0.605
CYP2c9-sub 0.22
CYP2d6-inh 0.152
CYP2d6-sub 0.233
CYP3a4-inh 0.092
CYP3a4-sub 0.136
Excretion
CL 1.531
T12 0.843
Toxicity
hERG 0.276
Ames 0.009
ROA 0.094
SkinSen 0.114
Carcinogencity 0.041
EI 0.422
Respiratory 0.563
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.685565
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