Chemoinformaics analysis of cis-1,3-Dimethylcyclopentane


Molecular Weight 98.189 nRot 0
Heavy Atom Molecular Weight 84.077 nRig 5
Exact Molecular Weight 98.1096 nRing 1
Solubility: LogS -3.688 nHRing 0
Solubility: LogP 3.394 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 21.0251
nHD 0 BPOL 14.0449
QED 0.436
Synth 2.603
Natural Product Likeliness 0.312
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.335
MDCK 0.0000259
BBB 0.969
PPB 0.83225
VDSS 1.73
FU 0.144451
CYP1A2-inh 0.884
CYP1A2-sub 0.755
CYP2c19-inh 0.223
CYP2c19-sub 0.863
CYP2c9-inh 0.185
CYP2c9-sub 0.844
CYP2d6-inh 0.013
CYP2d6-sub 0.287
CYP3a4-inh 0.024
CYP3a4-sub 0.194
CL 12.931
T12 0.346
hERG 0.015
Ames 0.015
ROA 0.025
SkinSen 0.88
Carcinogencity 0.311
EI 0.988
Respiratory 0.618
NR-Aromatase 0.003
Antiviral No
Prediction 0.957164