1228780-72-0|1-((4'-Chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazine

Introduction

CAS No. :	1228780-72-0	MDL No. :	MFCD28129720
Formula :	C19H27ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YCNNHDUZLQPKJY-UHFFFAOYSA-N
M.W :	318.88	Pubchem ID :	66713599
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
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 :	103.46
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.74
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	3.9
Log Po/w (SILICOS-IT) :	4.77
Consensus Log Po/w :	3.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.0242 mg/ml ; 0.0000758 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.66
Solubility :	0.0698 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.29
Solubility :	0.000162 mg/ml ; 0.000000507 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

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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