tert-Butyl 4-chloro-8,9-dihydro-5H-pyrimido[4,5-d]azepine-7(6H)-carboxylate

Introduction

CAS No. :	1057338-27-8	MDL No. :	MFCD11045433
Formula :	C13H18ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OWQQLMMARYLDAW-UHFFFAOYSA-N
M.W :	283.75	Pubchem ID :	39345748
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.03
TPSA :	55.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.208 mg/ml ; 0.000734 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.186 mg/ml ; 0.000657 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0698 mg/ml ; 0.000246 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.69

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

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