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

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Chemoinformaics analysis of hexandraside-c


Physiochemical Properties
Molecular Weight 956.897 nRot 13
Heavy Atom Molecular Weight 900.449 nRig 43
Exact Molecular Weight 956.316 nRing 7
Solubility: LogS -3.216 nHRing 5
Solubility: LogP -1.16 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 123 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 67 No. of Aromatic Carbocycles 2
nHetero 24 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 4
No. of Carbon atom 43 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 24 No. of Arom Bond 17
nHA 24 APOL 128.398
nHD 14 BPOL 72.6716
Medicinal Chemistry Properties
QED 0.072
Synth 6.071
Natural Product Likeliness 1.636
NR-PPAR-gamma 0.722
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.998
HIA 0.998
CACO-2 -6.266
Distribution
MDCK 0.000483354
BBB 0.437
PPB 0.559718
VDSS 0.257
Metabolism
FU 0.215228
CYP1A2-inh 0
CYP1A2-sub 0.004
CYP2c19-inh 0.001
CYP2c19-sub 0.056
CYP2c9-inh 0
CYP2c9-sub 0.074
CYP2d6-inh 0
CYP2d6-sub 0.091
CYP3a4-inh 0.002
CYP3a4-sub 0
Excretion
CL 0.748
T12 0.129
Toxicity
hERG 0.004
Ames 0.19
ROA 0.083
SkinSen 0.002
Carcinogencity 0.12
EI 0.001
Respiratory 0.002
NR-Aromatase 0.953
Antiviral Prediction
Antiviral Yes
Prediction 0.647286
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