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

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Chemoinformaics analysis of Carumbelloside IV


Physiochemical Properties
Molecular Weight 923.059 nRot 12
Heavy Atom Molecular Weight 852.499 nRig 45
Exact Molecular Weight 922.456 nRing 8
Solubility: LogS -3.062 nHRing 3
Solubility: LogP 1.799 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 135 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 65 No. of Aromatic Carbocycles 1
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 3
No. of Carbon atom 47 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 18 No. of Arom Bond 6
nHA 18 APOL 139.602
nHD 9 BPOL 84.9805
Medicinal Chemistry Properties
QED 0.102
Synth 6.164
Natural Product Likeliness 1.972
NR-PPAR-gamma 0.343
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.045
Pgp-sub 0.075
HIA 0.995
CACO-2 -6.163
Distribution
MDCK 0.000203605
BBB 0.086
PPB 0.77683
VDSS 0.299
Metabolism
FU 0.0943586
CYP1A2-inh 0
CYP1A2-sub 0.09
CYP2c19-inh 0.001
CYP2c19-sub 0.082
CYP2c9-inh 0
CYP2c9-sub 0.061
CYP2d6-inh 0
CYP2d6-sub 0.111
CYP3a4-inh 0.007
CYP3a4-sub 0.062
Excretion
CL 0.776
T12 0.027
Toxicity
hERG 0.035
Ames 0.081
ROA 0.946
SkinSen 0.002
Carcinogencity 0.038
EI 0.002
Respiratory 0.01
NR-Aromatase 0.78
Antiviral Prediction
Antiviral Yes
Prediction 0.865089
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