Chemoinformaics analysis of TRANS-3-CAREN-2-OL


Molecular Weight 152.237 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -2.59 nHRing 0
Solubility: LogP 2.801 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
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 1
No. of Hydrogen atom 16 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 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 1 BPOL 16.0513
QED 0.526
Synth 4.038
Natural Product Likeliness 3.212
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.009
CACO-2 -4.326
MDCK 0.0000244
BBB 0.958
PPB 0.774485
VDSS 1.214
FU 0.274186
CYP1A2-inh 0.122
CYP1A2-sub 0.379
CYP2c19-inh 0.036
CYP2c19-sub 0.799
CYP2c9-inh 0.044
CYP2c9-sub 0.832
CYP2d6-inh 0.007
CYP2d6-sub 0.636
CYP3a4-inh 0.018
CYP3a4-sub 0.234
CL 14.523
T12 0.179
hERG 0.013
Ames 0.004
ROA 0.15
SkinSen 0.115
Carcinogencity 0.08
EI 0.479
Respiratory 0.714
NR-Aromatase 0.004
Antiviral No
Prediction 0.941852