1-(Toluene-4-sulfonyl)-1,2,3,4-tetrahydrobenzo[b]azepin-5-one

Introduction

CAS No. :	24310-36-9	MDL No. :	MFCD00795994
Formula :	C17H17NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTPIOAHUBNERHE-UHFFFAOYSA-N
M.W :	315.39	Pubchem ID :	266852
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.25
TPSA :	62.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0446 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0491 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.000905 mg/ml ; 0.00000287 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.83

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

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