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

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Chemoinformaics analysis of Kokusaginine


Physiochemical Properties
Molecular Weight 259.261 nRot 3
Heavy Atom Molecular Weight 246.157 nRig 15
Exact Molecular Weight 259.084 nRing 3
Solubility: LogS -3.575 nHRing 2
Solubility: LogP 2.697 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 4 No. of Arom Bond 15
nHA 5 APOL 36.3563
nHD 0 BPOL 21.1257
Medicinal Chemistry Properties
QED 0.723
Synth 2.39
Natural Product Likeliness 0.703
NR-PPAR-gamma 0.321
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.013
CACO-2 -4.76
Distribution
MDCK 0.000032
BBB 0.482
PPB 0.775391
VDSS 0.508
Metabolism
FU 0.111779
CYP1A2-inh 0.966
CYP1A2-sub 0.968
CYP2c19-inh 0.635
CYP2c19-sub 0.783
CYP2c9-inh 0.256
CYP2c9-sub 0.87
CYP2d6-inh 0.402
CYP2d6-sub 0.914
CYP3a4-inh 0.608
CYP3a4-sub 0.55
Excretion
CL 9.278
T12 0.578
Toxicity
hERG 0.066
Ames 0.604
ROA 0.654
SkinSen 0.451
Carcinogencity 0.553
EI 0.074
Respiratory 0.921
NR-Aromatase 0.818
Antiviral Prediction
Antiviral Yes
Prediction 0.708621
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