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

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Chemoinformaics analysis of Methyl helicterilate


Physiochemical Properties
Molecular Weight 632.882 nRot 5
Heavy Atom Molecular Weight 576.434 nRig 35
Exact Molecular Weight 632.408 nRing 6
Solubility: LogS -6.219 nHRing 0
Solubility: LogP 7.488 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 102 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 46 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 108.952
nHD 0 BPOL 63.9916
Medicinal Chemistry Properties
QED 0.184
Synth 4.797
Natural Product Likeliness 2.54
NR-PPAR-gamma 0.473
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.995
Pgp-sub 0
HIA 0.003
CACO-2 -5.06
Distribution
MDCK 0.0000237
BBB 0.004
PPB 0.971445
VDSS 1.528
Metabolism
FU 0.0351529
CYP1A2-inh 0.038
CYP1A2-sub 0.148
CYP2c19-inh 0.173
CYP2c19-sub 0.882
CYP2c9-inh 0.26
CYP2c9-sub 0.518
CYP2d6-inh 0.149
CYP2d6-sub 0.242
CYP3a4-inh 0.804
CYP3a4-sub 0.737
Excretion
CL 4.449
T12 0.036
Toxicity
hERG 0.137
Ames 0.009
ROA 0.063
SkinSen 0.05
Carcinogencity 0.042
EI 0.257
Respiratory 0.896
NR-Aromatase 0.424
Antiviral Prediction
Antiviral Yes
Prediction 0.794578
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