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

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Chemoinformaics analysis of Balsaminolate


Physiochemical Properties
Molecular Weight 240.19 nRot 2
Heavy Atom Molecular Weight 231.118 nRig 12
Exact Molecular Weight 240.04 nRing 2
Solubility: LogS -2.193 nHRing 0
Solubility: LogP 0.911 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 53.3591
nHD 1 BPOL 11.6329
Medicinal Chemistry Properties
QED 0.582
Synth 3.007
Natural Product Likeliness 0.73
NR-PPAR-gamma 0.959
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.916
Distribution
MDCK 0.0000265
BBB 0.013
PPB 0.855803
VDSS 0.63
Metabolism
FU 0.0443408
CYP1A2-inh 0.815
CYP1A2-sub 0.172
CYP2c19-inh 0.026
CYP2c19-sub 0.079
CYP2c9-inh 0.05
CYP2c9-sub 0.673
CYP2d6-inh 0.183
CYP2d6-sub 0.195
CYP3a4-inh 0.047
CYP3a4-sub 0.082
Excretion
CL 4.83
T12 0.914
Toxicity
hERG 0.009
Ames 0.457
ROA 0.733
SkinSen 0.946
Carcinogencity 0.737
EI 0.894
Respiratory 0.962
NR-Aromatase 0.657
Antiviral Prediction
Antiviral No
Prediction 0.652945
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