(S)-2-Amino-3-methyl-1,1-diphenylbutan-1-ol

Introduction

CAS No. :	78603-95-9	MDL No. :	MFCD01318248
Formula :	C17H21NO	Boiling Point :	-
Linear Structure Formula :	(C6H5)2(OH)CCH(NH2)CH(CH3)2	InChI Key :	LNQVZZGGOZBOQS-INIZCTEOSA-N
M.W :	255.35	Pubchem ID :	854145
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.88
TPSA :	46.25 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0766 mg/ml ; 0.0003 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0577 mg/ml ; 0.000226 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.00319 mg/ml ; 0.0000125 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

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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