tert-Butyl 8-chloro-2,3-dihydropyrido[3,2-f][1,4]oxazepine-4(5H)-carboxylate

Introduction

CAS No. :	956434-30-3	MDL No. :	MFCD11113071
Formula :	C13H17ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RZCINNFEMKYQKK-UHFFFAOYSA-N
M.W :	284.74	Pubchem ID :	57356939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.96
TPSA :	51.66 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.154 mg/ml ; 0.000541 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.138 mg/ml ; 0.000486 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.103 mg/ml ; 0.000361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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