2-Amino-4-chlorothiazole-5-carbaldehyde

Introduction

CAS No. :	76874-79-8	MDL No. :	MFCD00204993
Formula :	C4H3ClN2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJRBYUWRYRRPKN-UHFFFAOYSA-N
M.W :	162.60	Pubchem ID :	11030154
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.92
TPSA :	84.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.45 mg/ml ; 0.00891 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.302 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	5.26 mg/ml ; 0.0324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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