N-(1-((Cyanomethyl)carbamoyl)cyclohexyl)-4-(4-propylpiperazin-1-yl)benzamide

Introduction

CAS No. :	354813-19-7	MDL No. :	MFCD19443790
Formula :	C23H33N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLCRBOWRJOUJAE-UHFFFAOYSA-N
M.W :	411.54	Pubchem ID :	10201696
Synonyms :	AAE581

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	124.44
TPSA :	88.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0851 mg/ml ; 0.000207 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.0219 mg/ml ; 0.0000533 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.43
Solubility :	0.00151 mg/ml ; 0.00000367 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.89

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

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