2,3,4,6,7,8-Hexahydropyrrolo[1,2-a]pyrimidine

Introduction

CAS No. :	3001-72-7	MDL No. :	MFCD00005554
Formula :	C7H12N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SGUVLZREKBPKCE-UHFFFAOYSA-N
M.W :	124.18	Pubchem ID :	76349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.36
TPSA :	15.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.5
Solubility :	39.0 mg/ml ; 0.314 mol/l
Class :	Very soluble
Log S (Ali) :	0.3
Solubility :	246.0 mg/ml ; 1.98 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	8.91 mg/ml ; 0.0718 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3267
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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