4-Chloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde

Introduction

CAS No. :	148256-82-0	MDL No. :	MFCD16657918
Formula :	C6H5ClN2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VMNYMIKGYQYJHK-UHFFFAOYSA-N
M.W :	188.63	Pubchem ID :	59419386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.15
TPSA :	68.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.17 mg/ml ; 0.0062 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.586 mg/ml ; 0.00311 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.362 mg/ml ; 0.00192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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