4-Amino-2-chloropyrimidine-5-carbaldehyde

Introduction

CAS No. :	1393547-54-0	MDL No. :	MFCD22543997
Formula :	C5H4ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OECXFKRCZAGHDF-UHFFFAOYSA-N
M.W :	157.56	Pubchem ID :	72214557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.83
TPSA :	68.87 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	-0.61
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.02 mg/ml ; 0.0192 mol/l
Class :	Very soluble
Log S (Ali) :	-1.86
Solubility :	2.18 mg/ml ; 0.0138 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.25 mg/ml ; 0.0143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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