Chemoinformaics analysis of 2-HEPTANOL, BENZOATE


Molecular Weight 220.312 nRot 6
Heavy Atom Molecular Weight 200.152 nRig 7
Exact Molecular Weight 220.146 nRing 1
Solubility: LogS -4.723 nHRing 0
Solubility: LogP 4.509 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 38.3199
nHD 0 BPOL 22.6681
QED 0.538
Synth 2.076
Natural Product Likeliness 0.242
NR-PPAR-gamma 0.057
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0
HIA 0.003
CACO-2 -4.409
MDCK 0.0000214
BBB 0.152
PPB 0.976305
VDSS 1.395
FU 0.0177899
CYP1A2-inh 0.862
CYP1A2-sub 0.429
CYP2c19-inh 0.772
CYP2c19-sub 0.069
CYP2c9-inh 0.601
CYP2c9-sub 0.773
CYP2d6-inh 0.072
CYP2d6-sub 0.092
CYP3a4-inh 0.127
CYP3a4-sub 0.157
CL 9.294
T12 0.629
hERG 0.04
Ames 0.004
ROA 0.008
SkinSen 0.72
Carcinogencity 0.143
EI 0.984
Respiratory 0.058
NR-Aromatase 0.017
Antiviral Yes
Prediction 0.743838