Chemoinformaics analysis of 2-chloro- (CAS) 2- Chloropropane


Molecular Weight 92.569 nRot 0
Heavy Atom Molecular Weight 83.497 nRig 0
Exact Molecular Weight 92.0393 nRing 0
Solubility: LogS -1.785 nHRing 0
Solubility: LogP 1.929 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 14.8611
nHD 0 BPOL 9.53886
QED 0.401
Synth 2.114
Natural Product Likeliness -0.154
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.297
MDCK 0.0000231
BBB 0.988
PPB 0.827941
VDSS 1.963
FU 0.37648
CYP1A2-inh 0.746
CYP1A2-sub 0.89
CYP2c19-inh 0.176
CYP2c19-sub 0.883
CYP2c9-inh 0.049
CYP2c9-sub 0.487
CYP2d6-inh 0.021
CYP2d6-sub 0.555
CYP3a4-inh 0.017
CYP3a4-sub 0.324
CL 9.617
T12 0.762
hERG 0.014
Ames 0.081
ROA 0.237
SkinSen 0.223
Carcinogencity 0.62
EI 0.994
Respiratory 0.891
NR-Aromatase 0.003
Antiviral No
Prediction 0.954861