Chemoinformaics analysis of Cis-6-Nitro-1(7),2-P-Menthadiene


Molecular Weight 181.235 nRot 2
Heavy Atom Molecular Weight 166.115 nRig 8
Exact Molecular Weight 181.11 nRing 1
Solubility: LogS -3.319 nHRing 0
Solubility: LogP 2.743 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 4.419
Natural Product Likeliness 1.683
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -4.438
MDCK 0.000217408
BBB 0.93
PPB 0.695227
VDSS 0.99
FU 0.214386
CYP1A2-inh 0.167
CYP1A2-sub 0.105
CYP2c19-inh 0.447
CYP2c19-sub 0.725
CYP2c9-inh 0.26
CYP2c9-sub 0.104
CYP2d6-inh 0.005
CYP2d6-sub 0.169
CYP3a4-inh 0.261
CYP3a4-sub 0.411
CL 11.39
T12 0.433
hERG 0.01
Ames 0.131
ROA 0.15
SkinSen 0.559
Carcinogencity 0.905
EI 0.274
Respiratory 0.97
NR-Aromatase 0.005
Antiviral No
Prediction 0.929576