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

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Chemoinformaics analysis of Carissone


Physiochemical Properties
Molecular Weight 236.355 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 12
Exact Molecular Weight 236.178 nRing 2
Solubility: LogS -2.279 nHRing 0
Solubility: LogP 2.987 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 42.657
nHD 1 BPOL 24.945
Medicinal Chemistry Properties
QED 0.759
Synth 3.884
Natural Product Likeliness 2.682
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.341
Pgp-sub 0
HIA 0.004
CACO-2 -4.715
Distribution
MDCK 0.0000165
BBB 0.137
PPB 0.842613
VDSS 0.616
Metabolism
FU 0.212284
CYP1A2-inh 0.042
CYP1A2-sub 0.536
CYP2c19-inh 0.084
CYP2c19-sub 0.83
CYP2c9-inh 0.114
CYP2c9-sub 0.175
CYP2d6-inh 0.03
CYP2d6-sub 0.101
CYP3a4-inh 0.074
CYP3a4-sub 0.359
Excretion
CL 8.796
T12 0.416
Toxicity
hERG 0.014
Ames 0.005
ROA 0.351
SkinSen 0.181
Carcinogencity 0.507
EI 0.296
Respiratory 0.97
NR-Aromatase 0.699
Antiviral Prediction
Antiviral Yes
Prediction 0.928897
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