5-(Benzyloxy)-1-nitrosoindoline

Introduction

CAS No. :	344904-57-0	MDL No. :	MFCD13193423
Formula :	C15H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GITLZWGJGRDMDU-UHFFFAOYSA-N
M.W :	254.28	Pubchem ID :	71748469
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.35
TPSA :	41.9 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 :	No
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0547 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.04 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.00318 mg/ml ; 0.0000125 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H351	Packing Group:	N/A
GHS Pictogram:

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