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

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Chemoinformaics analysis of Cascarillic-Acid


Physiochemical Properties
Molecular Weight 184.279 nRot 7
Heavy Atom Molecular Weight 164.119 nRig 4
Exact Molecular Weight 184.146 nRing 1
Solubility: LogS -3.171 nHRing 0
Solubility: LogP 3.537 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 1 APOL 33.3099
nHD 1 BPOL 20.9321
Medicinal Chemistry Properties
QED 0.617
Synth 2.951
Natural Product Likeliness 1.623
NR-PPAR-gamma 0.773
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.017
Pgp-sub 0
HIA 0.006
CACO-2 -4.629
Distribution
MDCK 0.0000232
BBB 0.494
PPB 0.93437
VDSS 0.288
Metabolism
FU 0.0481835
CYP1A2-inh 0.062
CYP1A2-sub 0.753
CYP2c19-inh 0.022
CYP2c19-sub 0.831
CYP2c9-inh 0.118
CYP2c9-sub 0.973
CYP2d6-inh 0.003
CYP2d6-sub 0.177
CYP3a4-inh 0.02
CYP3a4-sub 0.087
Excretion
CL 6.821
T12 0.801
Toxicity
hERG 0.013
Ames 0.006
ROA 0.02
SkinSen 0.656
Carcinogencity 0.213
EI 0.99
Respiratory 0.742
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.64595
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