Chemoinformaics analysis of P-MENTHANE-1,2,3-TRIOL


Molecular Weight 188.267 nRot 1
Heavy Atom Molecular Weight 168.107 nRig 6
Exact Molecular Weight 188.141 nRing 1
Solubility: LogS -1.003 nHRing 0
Solubility: LogP 0.87 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 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 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 32.4419
nHD 3 BPOL 20.0641
QED 0.562
Synth 3.967
Natural Product Likeliness 2.542
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.018
HIA 0.02
CACO-2 -4.524
MDCK 0.0000696
BBB 0.98
PPB 0.518823
VDSS 0.989
FU 0.470545
CYP1A2-inh 0.028
CYP1A2-sub 0.178
CYP2c19-inh 0.01
CYP2c19-sub 0.833
CYP2c9-inh 0.009
CYP2c9-sub 0.601
CYP2d6-inh 0.003
CYP2d6-sub 0.224
CYP3a4-inh 0.008
CYP3a4-sub 0.222
CL 9.471
T12 0.496
hERG 0.026
Ames 0.021
ROA 0.049
SkinSen 0.043
Carcinogencity 0.021
EI 0.073
Respiratory 0.024
NR-Aromatase 0.003
Antiviral No
Prediction 0.842179