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

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Chemoinformaics analysis of Kessane


Physiochemical Properties
Molecular Weight 222.372 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 222.198 nRing 4
Solubility: LogS -4.646 nHRing 2
Solubility: LogP 4.575 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 0 BPOL 27.8194
Medicinal Chemistry Properties
QED 0.601
Synth 4.877
Natural Product Likeliness 3.207
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.118
Pgp-sub 0
HIA 0.003
CACO-2 -4.645
Distribution
MDCK 0.0000159
BBB 0.778
PPB 0.967912
VDSS 2.175
Metabolism
FU 0.0306032
CYP1A2-inh 0.17
CYP1A2-sub 0.667
CYP2c19-inh 0.146
CYP2c19-sub 0.949
CYP2c9-inh 0.358
CYP2c9-sub 0.437
CYP2d6-inh 0.01
CYP2d6-sub 0.763
CYP3a4-inh 0.094
CYP3a4-sub 0.482
Excretion
CL 13.441
T12 0.128
Toxicity
hERG 0.033
Ames 0.011
ROA 0.026
SkinSen 0.186
Carcinogencity 0.16
EI 0.082
Respiratory 0.957
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.859603
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