cis-2-((1,3-Dioxoisoindolin-2-yl)methyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide

Introduction

CAS No. :	105310-75-6	MDL No. :	MFCD11111825
Formula :	C23H24N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOTWZGIFEGRKFM-HXOBKFHXSA-N
M.W :	376.45	Pubchem ID :	13718685
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	110.53
TPSA :	57.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.75
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0474 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.0538 mg/ml ; 0.000143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.38
Solubility :	0.000156 mg/ml ; 0.000000415 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.31

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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