2-Benzylisoindoline-4-carboxylic acid

Introduction

CAS No. :	127169-17-9	MDL No. :	MFCD09835508
Formula :	C16H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCHOYDWTQYAPDZ-UHFFFAOYSA-N
M.W :	253.30	Pubchem ID :	22136825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.32
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	4.78 mg/ml ; 0.0189 mol/l
Class :	Very soluble
Log S (Ali) :	-0.48
Solubility :	84.8 mg/ml ; 0.335 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00659 mg/ml ; 0.000026 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.9

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

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