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

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Chemoinformaics analysis of cis-4-Coumarate


Physiochemical Properties
Molecular Weight 154.253 nRot 6
Heavy Atom Molecular Weight 136.109 nRig 3
Exact Molecular Weight 154.136 nRing 0
Solubility: LogS -7.365 nHRing 0
Solubility: LogP 15 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 29.5043
nHD 1 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.036
Synth 2.437
Natural Product Likeliness 0.26
NR-PPAR-gamma 0.048
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.013
HIA 0.002
CACO-2 -5.191
Distribution
MDCK 0.00000132
BBB 0.001
PPB 1.01064
VDSS 2.911
Metabolism
FU 0.00574707
CYP1A2-inh 0.012
CYP1A2-sub 0.104
CYP2c19-inh 0.084
CYP2c19-sub 0.031
CYP2c9-inh 0.01
CYP2c9-sub 0.971
CYP2d6-inh 0.07
CYP2d6-sub 0.001
CYP3a4-inh 0.145
CYP3a4-sub 0.013
Excretion
CL 4.605
T12 0.038
Toxicity
hERG 0.309
Ames 0.006
ROA 0.005
SkinSen 0.989
Carcinogencity 0.039
EI 0.897
Respiratory 0.327
NR-Aromatase 0.051
Antiviral Prediction
Antiviral No
Prediction 0.93218
OSADHI

A database of all the medicinal plants having PAN India presence.
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