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

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Chemoinformaics analysis of Castalin


Physiochemical Properties
Molecular Weight 632.439 nRot 1
Heavy Atom Molecular Weight 612.279 nRig 37
Exact Molecular Weight 632.065 nRing 7
Solubility: LogS -2.734 nHRing 4
Solubility: LogP -0.355 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 45 No. of Aromatic Carbocycles 3
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 18 No. of Arom Bond 18
nHA 18 APOL 72.8619
nHD 12 BPOL 27.8761
Medicinal Chemistry Properties
QED 0.09
Synth 6.615
Natural Product Likeliness 1.528
NR-PPAR-gamma 0.027
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.066
Pgp-sub 0.012
HIA 0.999
CACO-2 -6.846
Distribution
MDCK 0.00000431
BBB 0.002
PPB 0.862402
VDSS 0.649
Metabolism
FU 0.22635
CYP1A2-inh 0.015
CYP1A2-sub 0.008
CYP2c19-inh 0.003
CYP2c19-sub 0.036
CYP2c9-inh 0.011
CYP2c9-sub 0.039
CYP2d6-inh 0
CYP2d6-sub 0.089
CYP3a4-inh 0.004
CYP3a4-sub 0.004
Excretion
CL 3.806
T12 0.879
Toxicity
hERG 0.011
Ames 0.082
ROA 0
SkinSen 0.777
Carcinogencity 0.004
EI 0.661
Respiratory 0.002
NR-Aromatase 0.019
Antiviral Prediction
Antiviral Yes
Prediction 0.729879
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