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

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Chemoinformaics analysis of CIS-THUJENOL


Physiochemical Properties
Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -2.32 nHRing 0
Solubility: LogP 2.254 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 27 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 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 1 BPOL 16.0513
Medicinal Chemistry Properties
QED 0.569
Synth 4.642
Natural Product Likeliness 2.38
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.143
HIA 0.008
CACO-2 -4.323
Distribution
MDCK 0.0000226
BBB 0.994
PPB 0.639138
VDSS 1.247
Metabolism
FU 0.396191
CYP1A2-inh 0.192
CYP1A2-sub 0.462
CYP2c19-inh 0.03
CYP2c19-sub 0.89
CYP2c9-inh 0.031
CYP2c9-sub 0.567
CYP2d6-inh 0.013
CYP2d6-sub 0.664
CYP3a4-inh 0.034
CYP3a4-sub 0.299
Excretion
CL 12.015
T12 0.309
Toxicity
hERG 0.015
Ames 0.035
ROA 0.443
SkinSen 0.044
Carcinogencity 0.086
EI 0.633
Respiratory 0.471
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.932574
OSADHI

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