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

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Chemoinformaics analysis of BETA-CYMENE


Physiochemical Properties
Molecular Weight 134.222 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 6
Exact Molecular Weight 134.11 nRing 1
Solubility: LogS -3.828 nHRing 0
Solubility: LogP 3.946 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 26.0351
nHD 0 BPOL 14.0449
Medicinal Chemistry Properties
QED 0.553
Synth 1.395
Natural Product Likeliness -0.858
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.008
Pgp-sub 0.006
HIA 0.004
CACO-2 -4.31
Distribution
MDCK 0.0000196
BBB 0.842
PPB 0.941029
VDSS 2.531
Metabolism
FU 0.0660623
CYP1A2-inh 0.936
CYP1A2-sub 0.934
CYP2c19-inh 0.82
CYP2c19-sub 0.862
CYP2c9-inh 0.499
CYP2c9-sub 0.459
CYP2d6-inh 0.768
CYP2d6-sub 0.644
CYP3a4-inh 0.129
CYP3a4-sub 0.48
Excretion
CL 7.461
T12 0.392
Toxicity
hERG 0.026
Ames 0.015
ROA 0.083
SkinSen 0.149
Carcinogencity 0.215
EI 0.994
Respiratory 0.034
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.920617
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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