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

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Chemoinformaics analysis of Carumbelloside V


Physiochemical Properties
Molecular Weight 1027.17 nRot 14
Heavy Atom Molecular Weight 952.575 nRig 52
Exact Molecular Weight 1026.48 nRing 9
Solubility: LogS -3.722 nHRing 3
Solubility: LogP 3.409 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 147 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 73 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 74 No. of Saturated Hetero Cycles 3
No. of Carbon atom 54 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 19 No. of Arom Bond 12
nHA 19 APOL 154.761
nHD 8 BPOL 91.5973
Medicinal Chemistry Properties
QED 0.1
Synth 6.299
Natural Product Likeliness 1.833
NR-PPAR-gamma 0.147
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.928
Pgp-sub 0.097
HIA 0.987
CACO-2 -5.884
Distribution
MDCK 0.0001411
BBB 0.043
PPB 0.902629
VDSS 0.417
Metabolism
FU 0.0474218
CYP1A2-inh 0
CYP1A2-sub 0.085
CYP2c19-inh 0.001
CYP2c19-sub 0.064
CYP2c9-inh 0.001
CYP2c9-sub 0.065
CYP2d6-inh 0
CYP2d6-sub 0.109
CYP3a4-inh 0.02
CYP3a4-sub 0.113
Excretion
CL 0.832
T12 0.015
Toxicity
hERG 0.037
Ames 0.078
ROA 0.566
SkinSen 0.003
Carcinogencity 0.07
EI 0.002
Respiratory 0.005
NR-Aromatase 0.757
Antiviral Prediction
Antiviral Yes
Prediction 0.923748
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