2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine

Introduction

CAS No. :	6674-22-2	MDL No. :	MFCD00006930
Formula :	C9H16N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GQHTUMJGOHRCHB-UHFFFAOYSA-N
M.W :	152.24	Pubchem ID :	81184
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.97
TPSA :	15.6 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.38 mg/ml ; 0.0222 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	7.44 mg/ml ; 0.0489 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	2.84 mg/ml ; 0.0187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P234-P273-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338	UN#:	2922
Hazard Statements:	H290-H301-H314-H412	Packing Group:	Ⅱ
GHS Pictogram:

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