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

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Chemoinformaics analysis of Crepiside E


Physiochemical Properties
Molecular Weight 424.446 nRot 3
Heavy Atom Molecular Weight 396.222 nRig 0
Exact Molecular Weight 424.173 nRing 4
Solubility: LogS -6.171 nHRing 2
Solubility: LogP 5.882 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 58 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 60.9582
nHD 5 BPOL 34.1658
Medicinal Chemistry Properties
QED 0.522
Synth 2.779
Natural Product Likeliness 0.609
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.038
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.327
Distribution
MDCK 0.0000113
BBB 0.495
PPB 0.976705
VDSS 3.095
Metabolism
FU 0.0225995
CYP1A2-inh 0.886
CYP1A2-sub 0.863
CYP2c19-inh 0.468
CYP2c19-sub 0.893
CYP2c9-inh 0.563
CYP2c9-sub 0.789
CYP2d6-inh 0.045
CYP2d6-sub 0.097
CYP3a4-inh 0.445
CYP3a4-sub 0.236
Excretion
CL 7.999
T12 0.148
Toxicity
hERG 0.058
Ames 0.007
ROA 0.049
SkinSen 0.681
Carcinogencity 0.048
EI 0.986
Respiratory 0.299
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.776576
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