1-Benzhydryl-4-cinnamylpiperazine

Introduction

CAS No. :	298-57-7	MDL No. :	MFCD00056037
Formula :	C26H28N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	368.51	Pubchem ID :	-
Synonyms :	Stugeron;Dimitronal;Cinarizine;Stutgin	Chemical Name :	1-Benzhydryl-4-cinnamylpiperazine

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	125.86
TPSA :	6.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.36
Log Po/w (XLOGP3) :	5.77
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	4.44
Log Po/w (SILICOS-IT) :	5.15
Consensus Log Po/w :	4.73

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.84
Solubility :	0.000533 mg/ml ; 0.00000145 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.67
Solubility :	0.000779 mg/ml ; 0.00000211 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.7
Solubility :	0.0000073 mg/ml ; 0.0000000198 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.49

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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