6-(4-(2-(4-Isopropylphenyl)acetyl)piperazin-1-yl)pyridazine-3-carbonitrile

Introduction

CAS No. :	2170608-82-7	MDL No. :	MFCD31812779
Formula :	C20H23N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGWDVWIZDPGCFG-UHFFFAOYSA-N
M.W :	349.43	Pubchem ID :	132260806
Synonyms :		Chemical Name :	6-(4-(2-(4-Isopropylphenyl)acetyl)piperazin-1-yl)pyridazine-3-carbonitrile

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.08
TPSA :	73.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.111 mg/ml ; 0.000317 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.104 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.17
Solubility :	0.00234 mg/ml ; 0.00000668 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.93

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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