4,4'-Bipiperidine dihydrochloride

Introduction

CAS No. :	78619-84-8	MDL No. :	MFCD00005998
Formula :	C10H22Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MQKBVVIPCLTENX-UHFFFAOYSA-N
M.W :	241.20	Pubchem ID :	12270637
Synonyms :		Chemical Name :	4,4'-Bipiperidine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.32
TPSA :	24.06 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 :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.366 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.593 mg/ml ; 0.00246 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	1.23 mg/ml ; 0.00512 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

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

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