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

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Chemoinformaics analysis of Cacticin


Physiochemical Properties
Molecular Weight 478.406 nRot 5
Heavy Atom Molecular Weight 456.23 nRig 24
Exact Molecular Weight 478.111 nRing 4
Solubility: LogS -3.973 nHRing 2
Solubility: LogP 0.78 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 61.0334
nHD 7 BPOL 29.8826
Medicinal Chemistry Properties
QED 0.254
Synth 3.956
Natural Product Likeliness 2.052
NR-PPAR-gamma 0.601
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.046
Pgp-sub 0.98
HIA 0.601
CACO-2 -6.244
Distribution
MDCK 0.0000108
BBB 0.028
PPB 0.87359
VDSS 0.97
Metabolism
FU 0.141102
CYP1A2-inh 0.246
CYP1A2-sub 0.093
CYP2c19-inh 0.023
CYP2c19-sub 0.056
CYP2c9-inh 0.071
CYP2c9-sub 0.476
CYP2d6-inh 0.238
CYP2d6-sub 0.199
CYP3a4-inh 0.103
CYP3a4-sub 0.016
Excretion
CL 4.857
T12 0.877
Toxicity
hERG 0.116
Ames 0.787
ROA 0.036
SkinSen 0.514
Carcinogencity 0.028
EI 0.097
Respiratory 0.032
NR-Aromatase 0.805
Antiviral Prediction
Antiviral Yes
Prediction 0.918377
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