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

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Chemoinformaics analysis of Mikanecine


Physiochemical Properties
Molecular Weight 157.213 nRot 1
Heavy Atom Molecular Weight 142.093 nRig 9
Exact Molecular Weight 157.11 nRing 2
Solubility: LogS 0.313 nHRing 2
Solubility: LogP -0.864 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
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 2
No. of Carbon atom 8 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 26.0659
nHD 2 BPOL 16.7581
Medicinal Chemistry Properties
QED 0.536
Synth 3.782
Natural Product Likeliness 2.051
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.041
HIA 0.204
CACO-2 -4.845
Distribution
MDCK 0.000335686
BBB 0.304
PPB 0.0936652
VDSS 1.254
Metabolism
FU 0.920707
CYP1A2-inh 0.022
CYP1A2-sub 0.082
CYP2c19-inh 0.013
CYP2c19-sub 0.829
CYP2c9-inh 0.001
CYP2c9-sub 0.071
CYP2d6-inh 0.009
CYP2d6-sub 0.727
CYP3a4-inh 0.001
CYP3a4-sub 0.24
Excretion
CL 7.487
T12 0.672
Toxicity
hERG 0.014
Ames 0.016
ROA 0.031
SkinSen 0.15
Carcinogencity 0.264
EI 0.092
Respiratory 0.744
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.914913
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