Chemoinformaics analysis of 2-Nitro-1,5-P-Menthadiene


Molecular Weight 181.235 nRot 2
Heavy Atom Molecular Weight 166.115 nRig 7
Exact Molecular Weight 181.11 nRing 1
Solubility: LogS -3.365 nHRing 0
Solubility: LogP 3.074 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 29.4059
nHD 0 BPOL 16.2141
QED 0.485
Synth 3.884
Natural Product Likeliness 0.861
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.338
MDCK 0.000178434
BBB 0.911
PPB 0.905134
VDSS 1.037
FU 0.0699104
CYP1A2-inh 0.297
CYP1A2-sub 0.511
CYP2c19-inh 0.682
CYP2c19-sub 0.85
CYP2c9-inh 0.389
CYP2c9-sub 0.212
CYP2d6-inh 0.055
CYP2d6-sub 0.415
CYP3a4-inh 0.226
CYP3a4-sub 0.656
CL 8.525
T12 0.66
hERG 0.028
Ames 0.185
ROA 0.126
SkinSen 0.942
Carcinogencity 0.94
EI 0.762
Respiratory 0.958
NR-Aromatase 0.036
Antiviral No
Prediction 0.922743