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

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Chemoinformaics analysis of AZULENE


Physiochemical Properties
Molecular Weight 128.174 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 11
Exact Molecular Weight 128.063 nRing 2
Solubility: LogS -4.131 nHRing 0
Solubility: LogP 3.386 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
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 0 No. of Arom Bond 10
nHA 0 APOL 22.0343
nHD 0 BPOL 8.02566
Medicinal Chemistry Properties
QED 0.511
Synth 1
Natural Product Likeliness -0.415
NR-PPAR-gamma 0.028
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.046
HIA 0.003
CACO-2 -4.238
Distribution
MDCK 0.0000206
BBB 0.469
PPB 0.951444
VDSS 1.172
Metabolism
FU 0.0501979
CYP1A2-inh 0.993
CYP1A2-sub 0.512
CYP2c19-inh 0.715
CYP2c19-sub 0.082
CYP2c9-inh 0.345
CYP2c9-sub 0.431
CYP2d6-inh 0.02
CYP2d6-sub 0.31
CYP3a4-inh 0.015
CYP3a4-sub 0.241
Excretion
CL 8.714
T12 0.385
Toxicity
hERG 0.077
Ames 0.726
ROA 0.215
SkinSen 0.629
Carcinogencity 0.763
EI 0.991
Respiratory 0.093
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.817811
OSADHI

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