4-(2-(4-Benzylpiperidin-1-yl)-1-hydroxypropyl)phenol hemi((2R,3R)-2,3-dihydroxysuccinate)

Introduction

CAS No. :	23210-58-4	MDL No. :	N/A
Formula :	C46H60N2O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	800.98	Pubchem ID :	-
Synonyms :	Ifenprodil (hemitartrate);NP-120	Chemical Name :	4-(2-(4-Benzylpiperidin-1-yl)-1-hydroxypropyl)phenol hemi((2R,3R)-2,3-dihydroxysuccinate)

Physicochemical Properties

Num. heavy atoms :	58
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.43
Num. rotatable bonds :	13
Num. H-bond acceptors :	12.0
Num. H-bond donors :	8.0
Molar Refractivity :	231.67
TPSA :	202.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.98
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	3.72
Consensus Log Po/w :	3.38

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-5.09
Solubility :	0.00648 mg/ml ; 0.00000809 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.18
Solubility :	0.00526 mg/ml ; 0.00000656 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00603 mg/ml ; 0.00000753 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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