1628047-87-9|1-((4'-Chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazine di

Introduction

CAS No. :	1628047-87-9	MDL No. :	MFCD28334264
Formula :	C19H29Cl3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KISZDCHFJKYNFW-UHFFFAOYSA-N
M.W :	391.81	Pubchem ID :	90404543
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.39
TPSA :	15.27 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 :	Yes
Log Kp (skin permeation) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.25
Log Po/w (WLOGP) :	5.05
Log Po/w (MLOGP) :	4.35
Log Po/w (SILICOS-IT) :	4.77
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.56
Solubility :	0.00107 mg/ml ; 0.00000273 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00188 mg/ml ; 0.00000479 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.29
Solubility :	0.000199 mg/ml ; 0.000000507 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.27

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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