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

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Chemoinformaics analysis of Helicide


Physiochemical Properties
Molecular Weight 284.264 nRot 4
Heavy Atom Molecular Weight 268.136 nRig 13
Exact Molecular Weight 284.09 nRing 2
Solubility: LogS -1.585 nHRing 1
Solubility: LogP -0.419 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 37.9927
nHD 4 BPOL 20.3913
Medicinal Chemistry Properties
QED 0.507
Synth 3.429
Natural Product Likeliness 1.817
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.128
HIA 0.816
CACO-2 -5.743
Distribution
MDCK 0.0000434
BBB 0.462
PPB 0.566457
VDSS 0.597
Metabolism
FU 0.338185
CYP1A2-inh 0.119
CYP1A2-sub 0.029
CYP2c19-inh 0.026
CYP2c19-sub 0.269
CYP2c9-inh 0.002
CYP2c9-sub 0.265
CYP2d6-inh 0.004
CYP2d6-sub 0.181
CYP3a4-inh 0.008
CYP3a4-sub 0.036
Excretion
CL 1.676
T12 0.695
Toxicity
hERG 0.152
Ames 0.066
ROA 0.011
SkinSen 0.288
Carcinogencity 0.224
EI 0.947
Respiratory 0.623
NR-Aromatase 0.015
Antiviral Prediction
Antiviral Yes
Prediction 0.811915
OSADHI

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