(S)-Alpha,Alpha-Diphenylmethylprolinol

Introduction

CAS No. :	110529-22-1	MDL No. :	MFCD00145245
Formula :	C18H21NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	267.37	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	85.69
TPSA :	32.26 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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0591 mg/ml ; 0.000221 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0871 mg/ml ; 0.000326 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.00115 mg/ml ; 0.0000043 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

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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