1-(3,3-Diphenyl-N-methylpropylamino)-2-methyl-2-propanol

Introduction

CAS No. :	100442-33-9	MDL No. :	MFCD07782118
Formula :	C20H27NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MQWDISMNBYOLAB-UHFFFAOYSA-N
M.W :	297.43	Pubchem ID :	10851563
Synonyms :		Chemical Name :	1-(3,3-Diphenyl-N-methylpropylamino)-2-methyl-2-propanol

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.64
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) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.66
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	3.86
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	3.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.0225 mg/ml ; 0.0000758 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.15
Solubility :	0.0209 mg/ml ; 0.0000702 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000216 mg/ml ; 0.000000726 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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

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