(S)-tert-Butyl 2-methyl-1,4-diazepane-1-carboxylate

Introduction

CAS No. :	1035226-84-6	MDL No. :	MFCD08437660
Formula :	C11H22N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FPUHWSHGYILARO-VIFPVBQESA-N
M.W :	214.30	Pubchem ID :	50999125
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.12
TPSA :	41.57 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.74 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	4.07 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	4.08 mg/ml ; 0.0191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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

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