Chemoinformaics analysis of (1|A,2|A)-crinan-1,2-diol


Molecular Weight 289.331 nRot 0
Heavy Atom Molecular Weight 270.179 nRig 23
Exact Molecular Weight 289.131 nRing 5
Solubility: LogS -2.08 nHRing 3
Solubility: LogP 0.84 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 43.6971
nHD 2 BPOL 24.2429
QED 0.738
Synth 4.897
Natural Product Likeliness 2.161
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.996
HIA 0.005
CACO-2 -5.194
MDCK 0.00000945
BBB 0.973
PPB 0.338995
VDSS 3.567
FU 0.468105
CYP1A2-inh 0.372
CYP1A2-sub 0.324
CYP2c19-inh 0.045
CYP2c19-sub 0.828
CYP2c9-inh 0.006
CYP2c9-sub 0.153
CYP2d6-inh 0.948
CYP2d6-sub 0.81
CYP3a4-inh 0.208
CYP3a4-sub 0.456
CL 14.429
T12 0.504
hERG 0.07
Ames 0.093
ROA 0.322
SkinSen 0.069
Carcinogencity 0.945
EI 0.011
Respiratory 0.856
NR-Aromatase 0.038
Antiviral Yes
Prediction 0.736501