(S)-(1-Benzylpyrrolidin-2-yl)diphenylmethanol

Introduction

CAS No. :	118970-95-9	MDL No. :	MFCD18785744
Formula :	C24H25NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZOXPIPWRDWNBA-QHCPKHFHSA-N
M.W :	343.46	Pubchem ID :	1260655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.16
TPSA :	23.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.64
Log Po/w (XLOGP3) :	4.64
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	4.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.07
Solubility :	0.00289 mg/ml ; 0.00000841 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.86
Solubility :	0.00475 mg/ml ; 0.0000138 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.49
Solubility :	0.0000111 mg/ml ; 0.0000000324 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.09

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

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