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

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Chemoinformaics analysis of CHRYSATROPIC ACID


Physiochemical Properties
Molecular Weight 192.17 nRot 1
Heavy Atom Molecular Weight 184.106 nRig 12
Exact Molecular Weight 192.042 nRing 2
Solubility: LogS -2.154 nHRing 1
Solubility: LogP 1.191 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 25.2423
nHD 1 BPOL 12.3657
Medicinal Chemistry Properties
QED 0.695
Synth 2.052
Natural Product Likeliness 1.082
NR-PPAR-gamma 0.043
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.945
HIA 0.009
CACO-2 -4.725
Distribution
MDCK 0.0000163
BBB 0.157
PPB 0.836176
VDSS 0.689
Metabolism
FU 0.193869
CYP1A2-inh 0.971
CYP1A2-sub 0.948
CYP2c19-inh 0.181
CYP2c19-sub 0.078
CYP2c9-inh 0.052
CYP2c9-sub 0.85
CYP2d6-inh 0.487
CYP2d6-sub 0.878
CYP3a4-inh 0.305
CYP3a4-sub 0.292
Excretion
CL 13.312
T12 0.85
Toxicity
hERG 0.09
Ames 0.06
ROA 0.069
SkinSen 0.555
Carcinogencity 0.595
EI 0.978
Respiratory 0.233
NR-Aromatase 0.068
Antiviral Prediction
Antiviral No
Prediction 0.76216
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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