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

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Chemoinformaics analysis of Cistanoside E


Physiochemical Properties
Molecular Weight 476.475 nRot 8
Heavy Atom Molecular Weight 444.219 nRig 18
Exact Molecular Weight 476.189 nRing 3
Solubility: LogS -1.542 nHRing 2
Solubility: LogP -0.672 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 12 APOL 66.0314
nHD 7 BPOL 40.7826
Medicinal Chemistry Properties
QED 0.211
Synth 4.328
Natural Product Likeliness 2.026
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.992
HIA 0.955
CACO-2 -6.344
Distribution
MDCK 0.0000701
BBB 0.147
PPB 0.455062
VDSS 0.361
Metabolism
FU 0.386577
CYP1A2-inh 0.027
CYP1A2-sub 0.09
CYP2c19-inh 0.029
CYP2c19-sub 0.52
CYP2c9-inh 0.001
CYP2c9-sub 0.189
CYP2d6-inh 0.006
CYP2d6-sub 0.179
CYP3a4-inh 0.008
CYP3a4-sub 0.011
Excretion
CL 1.08
T12 0.729
Toxicity
hERG 0.198
Ames 0.245
ROA 0.035
SkinSen 0.877
Carcinogencity 0.046
EI 0.062
Respiratory 0.068
NR-Aromatase 0.367
Antiviral Prediction
Antiviral Yes
Prediction 0.814777
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