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

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Chemoinformaics analysis of Calocinin


Physiochemical Properties
Molecular Weight 464.643 nRot 3
Heavy Atom Molecular Weight 420.291 nRig 26
Exact Molecular Weight 464.314 nRing 5
Solubility: LogS -4.233 nHRing 1
Solubility: LogP 2.573 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 77 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 79.2409
nHD 4 BPOL 47.6131
Medicinal Chemistry Properties
QED 0.479
Synth 5.021
Natural Product Likeliness 2.98
NR-PPAR-gamma 0.794
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.025
Pgp-sub 0.057
HIA 0.012
CACO-2 -4.805
Distribution
MDCK 0.0000213
BBB 0.105
PPB 0.916676
VDSS 1.091
Metabolism
FU 0.0608705
CYP1A2-inh 0.008
CYP1A2-sub 0.635
CYP2c19-inh 0.015
CYP2c19-sub 0.88
CYP2c9-inh 0.021
CYP2c9-sub 0.175
CYP2d6-inh 0.004
CYP2d6-sub 0.269
CYP3a4-inh 0.18
CYP3a4-sub 0.618
Excretion
CL 7.54
T12 0.131
Toxicity
hERG 0.09
Ames 0.33
ROA 0.11
SkinSen 0.236
Carcinogencity 0.587
EI 0.011
Respiratory 0.867
NR-Aromatase 0.709
Antiviral Prediction
Antiviral Yes
Prediction 0.865922
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