7-Chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid hydrochloride

Introduction

CAS No. :	588720-14-3	MDL No. :	MFCD13193734
Formula :	C8H6Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HHQISRTWMVKRGV-UHFFFAOYSA-N
M.W :	233.05	Pubchem ID :	53438169
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.13
TPSA :	54.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	1.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0307 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (Ali) :	-4.3
Solubility :	0.0117 mg/ml ; 0.0000503 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.94 mg/ml ; 0.00832 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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