Chemoinformaics analysis of CIS-P-MENTHA-2,8-DIENE-1-OL


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -1.736 nHRing 0
Solubility: LogP 2.365 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
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 0
No. of Hydrogen atom 16 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 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 1 BPOL 16.0513
QED 0.571
Synth 4.127
Natural Product Likeliness 3.573
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.231
MDCK 0.0000259
BBB 0.998
PPB 0.494655
VDSS 1.191
FU 0.485842
CYP1A2-inh 0.064
CYP1A2-sub 0.818
CYP2c19-inh 0.097
CYP2c19-sub 0.853
CYP2c9-inh 0.023
CYP2c9-sub 0.375
CYP2d6-inh 0.012
CYP2d6-sub 0.583
CYP3a4-inh 0.313
CYP3a4-sub 0.356
CL 8.349
T12 0.514
hERG 0.01
Ames 0.011
ROA 0.034
SkinSen 0.039
Carcinogencity 0.673
EI 0.823
Respiratory 0.102
NR-Aromatase 0.015
Antiviral No
Prediction 0.91633